(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 449057
• 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)NCc1cc(c(cc1C)OC)C)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C23H30ClN3O2/c1-15-10-22(29-4)16(2)9-18(15)12-26-19-11-21(23(28)25-3)27(14-19)13-17-7-5-6-8-20(17)24/h5-10,19,21,26H,11-14H2,1-4H3,(H,25,28)/t19-,21-/m0/s1
• InChIKey: HHPCFDUAKPMJBB-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.941619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6555464
• LogD (pH = 7.4): 1.9411733
• Log P: 3.8028033
• 摩尔折射率: 118.4035 cm^3
• 极化性: 46.093998 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: 4.32
• LOG S: -3.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6