(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 666093
• 分子式: C35H36ClN3O4
• 平均质量: 598.13104
• 单一同位素质量: 597.23943433
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)OCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H36ClN3O4/c36-29-10-4-9-28(16-29)21-39-22-30(38-20-27-8-5-11-31(17-27)41-23-26-6-2-1-3-7-26)19-32(39)35(40)37-15-14-25-12-13-33-34(18-25)43-24-42-33/h1-13,16-18,30,32,38H,14-15,19-24H2,(H,37,40)/t30-,32+/m1/s1
• InChIKey: HZFVEPNNVWESTB-BHYZAODMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[3-(benzyloxy)benzyl]amino}-1-(3-chlorobenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.529842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0325787
• LogD (pH = 7.4): 4.432478
• Log P: 6.1368017
• 摩尔折射率: 168.0682 cm^3
• 极化性: 66.05139 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.8
• LOG S: -6.38
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12