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

• ChemBase编号: 449508
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccccc1OCC=C
• InChI: InChI=1S/C25H32ClN3O3/c1-3-13-32-24-7-5-4-6-20(24)16-28-22-15-23(25(30)27-12-14-31-2)29(18-22)17-19-8-10-21(26)11-9-19/h3-11,22-23,28H,1,12-18H2,2H3,(H,27,30)/t22-,23-/m0/s1
• InChIKey: OHVWQBASTMZBIW-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5397605
• LogD (pH = 7.4): 2.1626623
• Log P: 3.4602349
• 摩尔折射率: 128.5273 cm^3
• 极化性: 50.377125 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -2.65
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11