(1R,7S)-3-(2,2-dimethylpropyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 786833
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[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)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H26N4O3/c1-19(2,3)10-24-11-20-6-4-14(27-20)15(16(20)18(24)26)17(25)23-7-5-13-12(9-23)8-21-22-13/h4,6,8,14-16H,5,7,9-11H2,1-3H3,(H,21,22)/t14-,15?,16?,20-/m0/s1
• InChIKey: IGBHUGPBSLUQIX-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.642947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51655716
• LogD (pH = 7.4): 0.5166107
• Log P: 0.5166116
• 摩尔折射率: 100.7412 cm^3
• 极化性: 38.429054 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3