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

• ChemBase编号: 445158
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)C
• InChI: InChI=1S/C22H28ClN3O/c1-3-24-22(27)21-12-20(25-13-18-6-4-5-16(2)11-18)15-26(21)14-17-7-9-19(23)10-8-17/h4-11,20-21,25H,3,12-15H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: CREWKOOWFFMHCL-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6502096
• LogD (pH = 7.4): 1.9202563
• Log P: 3.8038611
• 摩尔折射率: 111.6477 cm^3
• 极化性: 43.655087 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -3.66
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6