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

• ChemBase编号: 701678
• 分子式: C32H32ClN3O3
• 平均质量: 542.06778
• 单一同位素质量: 541.21321958
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(ccc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C32H32ClN3O3/c33-26-9-3-5-23(15-26)19-36-20-27(35-18-25-8-4-7-24-6-1-2-10-28(24)25)17-29(36)32(37)34-14-13-22-11-12-30-31(16-22)39-21-38-30/h1-12,15-16,27,29,35H,13-14,17-21H2,(H,34,37)/t27-,29+/m1/s1
• InChIKey: VDJZWFVWNZPULM-PXJZQJOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3604202
• LogD (pH = 7.4): 3.4478557
• Log P: 5.5594764
• 摩尔折射率: 153.4426 cm^3
• 极化性: 61.464138 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 6.29
• LOG S: -5.41
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9