N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 751972
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: C12(C(=O)N([C@@H]3[C@@H](O)COC3)CC)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CCN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H31NO3/c1-4-20(14-8-23-9-15(14)21)16(22)19-7-13-5-17(2,11-19)10-18(3,6-13)12-19/h13-15,21H,4-12H2,1-3H3/t13?,14-,15-,17?,18?,19?/m0/s1
• InChIKey: JWZKMZQBSSURBN-DDMOBZJUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7264185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1876564
• LogD (pH = 7.4): 2.188015
• Log P: 2.1880198
• 摩尔折射率: 88.4099 cm^3
• 极化性: 35.334656 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3