methyl 4-[({2-[1-(adamantan-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 419911
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(CC2C3CC4CC2CC(C3)C4)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N2O3/c1-31-26(30)20-4-2-17(3-5-20)15-27-9-8-23-6-7-25(29)28(23)16-24-21-11-18-10-19(13-21)14-22(24)12-18/h2-5,18-19,21-24,27H,6-16H2,1H3
• InChIKey: UHUYEUICTIQFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[1-(adamantan-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[1-(adamantan-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[1-(2-adamantylmethyl)-5-oxo-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): 0.304717
• LogD (pH = 7.4): 1.4729807
• Log P: 3.462248
• 摩尔折射率: 121.3875 cm^3
• 极化性: 47.71124 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8