(1R,2R,6S,7S)-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 319846
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(c(C(=O)N3C[C@@H]4[C@H](C3)[C@@H]3O[C@H]4CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H22N4O2/c1-9-6-11(16-10(2)20-21(3)17(16)19-9)18(23)22-7-12-13(8-22)15-5-4-14(12)24-15/h6,12-15H,4-5,7-8H2,1-3H3/t12-,13+,14+,15-
• InChIKey: AQNOTKOFCULHFN-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16291292
• LogD (pH = 7.4): 0.16303906
• Log P: 0.16304067
• 摩尔折射率: 100.6549 cm^3
• 极化性: 34.461884 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1