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

• ChemBase编号: 830729
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H31N3O2/c1-16-17(2)22(28-4)11-10-19(16)13-25-20-12-21(23(27)24-3)26(15-20)14-18-8-6-5-7-9-18/h5-11,20-21,25H,12-15H2,1-4H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: UNBSRMHSIXGTDX-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06434143
• LogD (pH = 7.4): 1.3292308
• Log P: 3.1987586
• 摩尔折射率: 113.5987 cm^3
• 极化性: 44.24501 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: 3.55
• LOG S: -2.56
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6