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(2S)-N-(1,,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-ox

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摘 要: (2S)-N-(1,,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-,phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C5COC6=CC=CC=,C6O5,Isomeric SMILES: C1CCC(CC
[Synonyms]

[Structure]
 (2S)-N-(1,,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-ox

[ Properties Computed from Structure]
Molecular Weight528.59558 [g/mol]
Molecular FormulaC31H32N2O6
XLogP5.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass528.226037
MonoIsotopic Mass528.226037
Topological Polar Surface Area86.3
Heavy Atom Count39
Formal Charge0
Complexity828
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)-N-(1,
3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-
phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C5COC6=CC=CC=
C6O5
Isomeric SMILES: C1CCC(CC1)NC(=O)[C@H](C2=CC=CC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)[C@@H]
5COC6=CC=CC=C6O5
InChI: InChI=1/C31H32N2O6/c34-30(32-23-11-5-2-6-12-23)29(22-9-3-1-4-10-22)33
(18-21-15-16-25-27(17-21)38-20-37-25)31(35)28-19-36-24-13-7-8-14-26(24)
39-28/h1,3-4,7-10,13-17,23,28-29H,2,5-6,11-12,18-20H2,(H,32,34)/t28-,
29-/m0/s1/f/h32H

 
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