N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 695936
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C12(C(=O)N[C@@H]3[C@@H](O)CCCC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C19H31NO2/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)16(22)20-14-5-3-4-6-15(14)21/h13-15,21H,3-12H2,1-2H3,(H,20,22)/t13?,14-,15-,17?,18?,19?/m0/s1
• InChIKey: NLHKJZQOEWNFEM-DDMOBZJUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethyladamantane-1-carboxamide
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.560574
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1209242
• LogD (pH = 7.4): 3.1209702
• Log P: 3.120971
• 摩尔折射率: 86.4331 cm^3
• 极化性: 34.634754 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2