2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 440893
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C(=O)(NCC(=O)NCC1CN(CC1)C)C1CCC(CC1)CC
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H31N3O2/c1-3-13-4-6-15(7-5-13)17(22)19-11-16(21)18-10-14-8-9-20(2)12-14/h13-15H,3-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: DKUQKOMUTAIDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 4-ethyl-N-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}-2-oxoethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.444916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.209439
• LogD (pH = 7.4): -0.6419432
• Log P: 1.0175894
• 摩尔折射率: 88.0872 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6