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

• ChemBase编号: 726133
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H30ClN3O2/c1-15-16(2)22(29-4)9-8-18(15)12-26-20-11-21(23(28)25-3)27(14-20)13-17-6-5-7-19(24)10-17/h5-10,20-21,26H,11-14H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: GJAIRZCTPPALLH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65396965
• LogD (pH = 7.4): 1.9387349
• Log P: 3.8028033
• 摩尔折射率: 118.4035 cm^3
• 极化性: 46.090233 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: 4.27
• LOG S: -3.25
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6