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

• ChemBase编号: 857382
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H32ClN3O2/c1-5-26-24(29)22-12-20(15-28(22)14-19-8-6-7-9-21(19)25)27-13-18-10-11-23(30-4)17(3)16(18)2/h6-11,20,22,27H,5,12-15H2,1-4H3,(H,26,29)/t20-,22+/m1/s1
• InChIKey: XBBJIKJUCAUSFB-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0091379
• LogD (pH = 7.4): 2.2954745
• Log P: 4.159611
• 摩尔折射率: 123.1521 cm^3
• 极化性: 47.936512 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 4.8
• LOG S: -3.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6