(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 817062
• 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)NCc1cc(c(cc1)OC)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1cc(CN[C@@H]2CN([C@@H](C2)C(=O)NC)Cc2cccc(c2)Cl)ccc1OC
• InChI: InChI=1S/C23H30ClN3O3/c1-4-30-22-11-16(8-9-21(22)29-3)13-26-19-12-20(23(28)25-2)27(15-19)14-17-6-5-7-18(24)10-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,25,28)/t19-,20-/m0/s1
• InChIKey: MJKKDDLBMXBRLD-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1045964
• LogD (pH = 7.4): 1.3399655
• Log P: 2.9750974
• 摩尔折射率: 119.5329 cm^3
• 极化性: 46.92257 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -3.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6