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

• ChemBase编号: 760436
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(C(=O)N(Cc3cn(nc3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)11-24-12-20-7-6-14(27-20)15(16(20)18(24)26)17(25)22(4)9-13-8-21-23(5)10-13/h6-8,10,14-16H,9,11-12H2,1-5H3/t14-,15?,16?,20-/m0/s1
• InChIKey: BGOINCZUAWNFJH-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-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-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-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-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.37659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57049525
• LogD (pH = 7.4): 0.5705747
• Log P: 0.5705757
• 摩尔折射率: 113.2254 cm^3
• 极化性: 39.07145 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5