(2S,4S)-1-benzyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 755151
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(c(cc1)OC)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H29N3O2/c1-16-11-18(9-10-21(16)27-3)13-24-19-12-20(22(26)23-2)25(15-19)14-17-7-5-4-6-8-17/h4-11,19-20,24H,12-15H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: GHWOQAMJMLQBHG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(4-methoxy-3-methylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.624151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5589548
• LogD (pH = 7.4): 0.8741147
• Log P: 2.6853373
• 摩尔折射率: 108.5575 cm^3
• 极化性: 42.478874 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.4
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6