(1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 432776
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)11-24-12-20-7-5-14(27-20)15(16(20)18(24)26)17(25)23(4)8-6-13-9-21-22-10-13/h5,7,9-10,14-16H,6,8,11-12H2,1-4H3,(H,21,22)/t14-,15?,16?,20-/m0/s1
• InChIKey: TXIBKXPZMWCLQA-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-N-methyl-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7354198
• LogD (pH = 7.4): 0.73555905
• Log P: 0.7355609
• 摩尔折射率: 102.7644 cm^3
• 极化性: 39.15186 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6