methyl 4-{[(2-{5-oxo-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 766872
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: n1c(csc1CCN1C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3S/c1-32-26(31)21-9-7-19(8-10-21)17-27-15-13-22-11-12-25(30)29(22)16-14-24-28-23(18-33-24)20-5-3-2-4-6-20/h2-10,18,22,27H,11-17H2,1H3
• InChIKey: MJBUBNSVHPCOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{5-oxo-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-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): 0.69629395
• LogD (pH = 7.4): 1.8645933
• Log P: 3.853861
• 摩尔折射率: 129.6641 cm^3
• 极化性: 51.640656 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10