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

• ChemBase编号: 627372
• 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(CCn1nccc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(CCn1cccn1)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)12-23-13-20-7-6-14(27-20)15(16(20)18(23)26)17(25)22(4)10-11-24-9-5-8-21-24/h5-9,14-16H,10-13H2,1-4H3/t14-,15?,16?,20-/m0/s1
• InChIKey: RZRPFVMBONDOHB-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-1-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-(pyrazol-1-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-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.38102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6476907
• LogD (pH = 7.4): 0.6478218
• Log P: 0.64782345
• 摩尔折射率: 112.7018 cm^3
• 极化性: 39.153183 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6