(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[(1H-indol-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 455150
• 分子式: C30H31ClN4O3
• 平均质量: 531.04514
• 单一同位素质量: 530.20846855
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c[nH]c2c1cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1c[nH]c2c1cccc2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31ClN4O3/c31-23-8-5-21(6-9-23)17-35-18-24(33-15-22-16-34-26-4-2-1-3-25(22)26)14-27(35)30(36)32-12-11-20-7-10-28-29(13-20)38-19-37-28/h1-10,13,16,24,27,33-34H,11-12,14-15,17-19H2,(H,32,36)/t24-,27-/m0/s1
• InChIKey: VFVOMEMJIXFEOD-IGKIAQTJSA-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-[(4-chlorophenyl)methyl]-4-[(1H-indol-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[(1H-indol-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(1H-indol-3-ylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.700892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4835981
• LogD (pH = 7.4): 2.6441305
• Log P: 4.6687617
• 摩尔折射率: 148.0789 cm^3
• 极化性: 59.14824 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.1
• LOG S: -4.88
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 9