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

• ChemBase编号: 784007
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O2/c1-3-13-30-23-12-8-6-9-18(23)15-27-20-14-22(24(29)26-4-2)28(17-20)16-19-10-5-7-11-21(19)25/h3,5-12,20,22,27H,1,4,13-17H2,2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: AJDXJNATGDAVBA-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9387403
• LogD (pH = 7.4): 2.56591
• Log P: 3.8640184
• 摩尔折射率: 122.2324 cm^3
• 极化性: 47.850414 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -2.8
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9