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

• ChemBase编号: 532279
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H30ClN3O3/c1-15-21(29-3)9-8-17(22(15)30-4)12-26-19-11-20(23(28)25-2)27(14-19)13-16-6-5-7-18(24)10-16/h5-10,19-20,26H,11-14H2,1-4H3,(H,25,28)/t19-,20+/m1/s1
• InChIKey: XIDIRVOGBPCQTA-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22443779
• LogD (pH = 7.4): 1.8636044
• Log P: 3.1317108
• 摩尔折射率: 119.8255 cm^3
• 极化性: 46.846638 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -3.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6