1-(2-methoxyacetyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 382476
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: [C@@H]12C([C@@H](C1)C[C@@H](NC(=O)C1CCN(C(=O)COC)CC1)[C@@H]2C)(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
• InChI: InChI=1S/C19H32N2O3/c1-12-15-9-14(19(15,2)3)10-16(12)20-18(23)13-5-7-21(8-6-13)17(22)11-24-4/h12-16H,5-11H2,1-4H3,(H,20,23)/t12-,14+,15-,16-/m1/s1
• InChIKey: OTTFHWPCJYXAAL-SLBVQIDZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.805539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1498388
• LogD (pH = 7.4): 1.1498395
• Log P: 1.1498395
• 摩尔折射率: 93.017 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4