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(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-fluorophenyl)amino]-2-(4-,mo

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摘 要: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-fluorophenyl)amino]-2-(4-,morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide,Canonical SMILES: C1CC(OC1)CNC(=O)C(C2=CC=C(C=C2)N3CCOCC3)N(C4=CC=CC=C4F)C(=O)CN5C6=CC=CC=,C6N=N5,Isomeric SMILES: C1C[C@@
[Synonyms]

[Structure]
 (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-fluorophenyl)amino]-2-(4-,mo

[ Properties Computed from Structure]
Molecular Weight572.629923 [g/mol]
Molecular FormulaC31H33FN6O4
XLogP2.9
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass572.254732
MonoIsotopic Mass572.254732
Topological Polar Surface Area102
Heavy Atom Count42
Formal Charge0
Complexity901
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-fluorophenyl)amino]-2-(4-
morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
Canonical SMILES: C1CC(OC1)CNC(=O)C(C2=CC=C(C=C2)N3CCOCC3)N(C4=CC=CC=C4F)C(=O)CN5C6=CC=CC=
C6N=N5
Isomeric SMILES: C1C[C@@H](OC1)CNC(=O)[C@H](C2=CC=C(C=C2)N3CCOCC3)N(C4=CC=CC=C4F)C(=O)
CN5C6=CC=CC=C6N=N5
InChI: InChI=1/C31H33FN6O4/c32-25-7-1-3-9-27(25)38(29(39)21-37-28-10-4-2-8-26
(28)34-35-37)30(31(40)33-20-24-6-5-17-42-24)22-11-13-23(14-12-22)36-15-
18-41-19-16-36/h1-4,7-14,24,30H,5-6,15-21H2,(H,33,40)/t24-,
30+/m1/s1/f/h33H

 
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