N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 622046
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H31N3O3/c1-21(2)15-4-3-14(18(21)11-15)5-8-22-20(26)19-12-17(27-23-19)13-24-9-6-16(25)7-10-24/h3,12,15-16,18,25H,4-11,13H2,1-2H3,(H,22,26)/t15-,18-/m0/s1
• InChIKey: LERLSDPCZKBZKI-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07887177
• LogD (pH = 7.4): 1.1933942
• Log P: 1.3055439
• 摩尔折射率: 106.2383 cm^3
• 极化性: 40.188778 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6