(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 583171
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClN3O2/c1-3-11-29-22-10-5-4-8-18(22)14-26-20-13-21(23(28)25-2)27(16-20)15-17-7-6-9-19(24)12-17/h3-10,12,20-21,26H,1,11,13-16H2,2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: GKAUDTHWDIYDNT-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[2-(allyloxy)benzyl]amino}-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.77258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5834061
• LogD (pH = 7.4): 2.209267
• Log P: 3.5072105
• 摩尔折射率: 117.4838 cm^3
• 极化性: 46.00351 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -2.14
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9