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Atrasentan,Arasentan,Xinlay,Atrasentan [INN],ABT-627 ,ABT 627 ,NSC7207

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摘 要:Atrasentan,Arasentan,Xinlay,Atrasentan [INN],ABT-627 ,ABT 627 ,NSC720763,LS-184352,A-147627 ,(+)-A 127722, (2R,3R,4S)-4-(1,,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl),pyrrolidine-3-carboxylic acid,Canonical SMILES: CCCCN(
[Synonyms]
Atrasentan
Arasentan
Xinlay
Atrasentan [INN]
ABT-627
ABT 627
NSC720763
LS-184352
A-147627
(+)-A 127722

[Structure]
Atrasentan,Arasentan,Xinlay,Atrasentan [INN],ABT-627 ,ABT 627 ,NSC7207

[ Properties Computed from Structure]
Molecular Weight510.62182 [g/mol]
Molecular FormulaC29H38N2O6
XLogP4.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count12
Exact Mass510.272987
MonoIsotopic Mass510.272987
Topological Polar Surface Area88.5
Heavy Atom Count37
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R,4S)-4-(1,
3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)
pyrrolidine-3-carboxylic acid
Canonical SMILES: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
Isomeric SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C
(C=C3)OCO4
InChI: InChI=1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-
25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,
23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1/f/h33H

 
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