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

• ChemBase编号: 572760
• 分子式: C30H35ClN4O3
• 平均质量: 535.0769
• 单一同位素质量: 534.23976868
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H35ClN4O3/c1-34(2)26-9-6-22(7-10-26)17-33-25-16-27(35(19-25)18-23-4-3-5-24(31)14-23)30(36)32-13-12-21-8-11-28-29(15-21)38-20-37-28/h3-11,14-15,25,27,33H,12-13,16-20H2,1-2H3,(H,32,36)/t25-,27-/m0/s1
• InChIKey: PTHFEEKJGKJWPK-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4671758
• LogD (pH = 7.4): 2.72334
• Log P: 4.6780434
• 摩尔折射率: 151.421 cm^3
• 极化性: 58.764267 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.28
• LOG S: -5.25
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9