(3S,4S)-N-(adamantan-1-yl)-3,4-dihydroxypiperidine-1-carboxamide

• ChemBase编号: 705694
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H26N2O3/c19-13-1-2-18(9-14(13)20)15(21)17-16-6-10-3-11(7-16)5-12(4-10)8-16/h10-14,19-20H,1-9H2,(H,17,21)/t10?,11?,12?,13-,14-,16?/m0/s1
• InChIKey: YKUDVAJLEOLEIM-FUDOWXGNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(adamantan-1-yl)-3,4-dihydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(adamantan-1-yl)-3,4-dihydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-N-1-adamantyl-3,4-dihydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.631397
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.026363939
• LogD (pH = 7.4): 0.026365384
• Log P: 0.02636566
• 摩尔折射率: 78.2709 cm^3
• 极化性: 30.902124 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.65
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1