(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 528794
• 分子式: C32H40N4O
• 平均质量: 496.6862
• 单一同位素质量: 496.32021192
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H40N4O/c1-33-32(37)31-21-29(34-28-17-19-35(20-18-28)22-25-11-5-2-6-12-25)23-36(31)24-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,28-31,34H,17-24H2,1H3,(H,33,37)/t29-,31-/m0/s1
• InChIKey: BFLKSDHHPZHJIP-SMCANUKXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1-benzyl-4-piperidinyl)amino]-1-(2,2-diphenylethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.867719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4700186
• LogD (pH = 7.4): 1.2916902
• Log P: 4.1438313
• 摩尔折射率: 151.8258 cm^3
• 极化性: 59.625874 Å^3
• 极化表面积: 47.61 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: 4.45
• LOG S: -3.78
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9