(2S,4R)-1-(2,2-diphenylethyl)-4-{[(3-methoxyphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 789665
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(OC)ccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1cccc(c1)OC
• InChI: InChI=1S/C28H33N3O2/c1-29-28(32)27-17-24(30-18-21-10-9-15-25(16-21)33-2)19-31(27)20-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27+/m1/s1
• InChIKey: KBFKXPODAZXPOB-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-diphenylethyl)-4-{[(3-methoxyphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-diphenylethyl)-4-{[(3-methoxyphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,2-diphenylethyl)-4-[(3-methoxybenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.641161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3580705
• LogD (pH = 7.4): 2.2008793
• Log P: 3.959354
• 摩尔折射率: 132.8379 cm^3
• 极化性: 52.09992 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: 4.45
• LOG S: -3.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8