methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 321832
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C26H34N4O4/c1-33-26(32)21-6-4-20(5-7-21)17-28-12-10-23-8-9-25(31)30(23)19-24(22-3-2-11-27-18-22)29-13-15-34-16-14-29/h2-7,11,18,23-24,28H,8-10,12-17,19H2,1H3
• InChIKey: DQZCDSMVZGYSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.196513
• LogD (pH = 7.4): -0.5082116
• Log P: 1.494052
• 摩尔折射率: 130.272 cm^3
• 极化性: 50.87504 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -0.9
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 10