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

• ChemBase编号: 467470
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-26(31)22-9-7-21(8-10-22)19-28-16-13-24-11-12-25(30)29(24)20-27(14-17-33-18-15-27)23-5-3-2-4-6-23/h2-10,24,28H,11-20H2,1H3
• InChIKey: GGTXYIBJMRNREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09659915
• LogD (pH = 7.4): 1.0716647
• Log P: 3.060932
• 摩尔折射率: 128.8391 cm^3
• 极化性: 50.24628 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.99
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9