(2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 692992
• 分子式: C27H31N3O
• 平均质量: 413.55454
• 单一同位素质量: 413.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C27H31N3O/c1-28-27(31)26-17-24(29-18-21-11-5-2-6-12-21)19-30(26)20-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,29H,17-20H2,1H3,(H,28,31)/t24-,26-/m0/s1
• InChIKey: KGUXQKWBHIHZSO-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(benzylamino)-1-(2,2-diphenylethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.873582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46032333
• LogD (pH = 7.4): 2.2185636
• Log P: 4.1170254
• 摩尔折射率: 126.3747 cm^3
• 极化性: 49.613937 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -4.0
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8