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

• ChemBase编号: 849363
• 分子式: C33H35N3O4
• 平均质量: 537.6487
• 单一同位素质量: 537.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc3c(c1)OCO3)Cc1ccccc1)cccc2
• InChI: InChI=1S/C33H35N3O4/c1-38-30-14-12-25-9-5-6-10-27(25)28(30)19-35-26-18-29(36(21-26)20-24-7-3-2-4-8-24)33(37)34-16-15-23-11-13-31-32(17-23)40-22-39-31/h2-14,17,26,29,35H,15-16,18-22H2,1H3,(H,34,37)/t26-,29-/m0/s1
• InChIKey: ZGYAEQGCJKHBDI-WNJJXGMVSA-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-benzyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.121993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6457069
• LogD (pH = 7.4): 3.2326972
• Log P: 4.7977605
• 摩尔折射率: 155.101 cm^3
• 极化性: 62.134987 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 5.49
• LOG S: -4.67
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9