N-cyclopentyl-N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}butanediamide

• ChemBase编号: 631054
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O=C(NC[C@H]1CCCC[C@H]1O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H28N2O3/c19-14-8-4-1-5-12(14)11-17-15(20)9-10-16(21)18-13-6-2-3-7-13/h12-14,19H,1-11H2,(H,17,20)(H,18,21)/t12-,14-/m1/s1
• InChIKey: LPNUYNTURLPREX-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}succinamide
• 别名: N-cyclopentyl-N'-{[(1R*,2R*)-2-hydroxycyclohexyl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 14.819023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.55880713
• LogD (pH = 7.4): 0.55880725
• Log P: 0.55880725
• 摩尔折射率: 80.7037 cm^3
• 极化性: 31.797655 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.46
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6