methyl 4-{[(2-{5-oxo-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 702828
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(CC2(c3ccccc3)CCCC2)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O3/c1-32-26(31)22-11-9-21(10-12-22)19-28-18-15-24-13-14-25(30)29(24)20-27(16-5-6-17-27)23-7-3-2-4-8-23/h2-4,7-12,24,28H,5-6,13-20H2,1H3
• InChIKey: HBJKTGXBDIAAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{5-oxo-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[(1-phenylcyclopentyl)methyl]-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1513286
• LogD (pH = 7.4): 2.3195925
• Log P: 4.30886
• 摩尔折射率: 126.6896 cm^3
• 极化性: 49.560966 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.95
• LOG S: -4.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9