(2S,4S)-1-(2,2-diphenylethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 671965
• 分子式: C32H35N3O2
• 平均质量: 493.6392
• 单一同位素质量: 493.27292738
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C32H35N3O2/c1-33-32(36)30-19-26(34-20-28-27-16-10-9-15-25(27)17-18-31(28)37-2)21-35(30)22-29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-18,26,29-30,34H,19-22H2,1-2H3,(H,33,36)/t26-,30-/m0/s1
• InChIKey: BEJOPVYKKHEHLW-YZNIXAGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,2-diphenylethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,2-diphenylethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,2-diphenylethyl)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.605394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3837172
• LogD (pH = 7.4): 3.324795
• Log P: 4.9488306
• 摩尔折射率: 149.2881 cm^3
• 极化性: 59.67174 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.62
• LOG S: -4.92
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8