2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 720405
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]2[C@H]([C@H]3O[C@@H]2CC3)C1
• Canonical SMILES: OCCn1nc(c(c1C)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C16H25N3O2/c1-10-12(11(2)19(17-10)5-6-20)7-18-8-13-14(9-18)16-4-3-15(13)21-16/h13-16,20H,3-9H2,1-2H3/t13-,14+,15+,16-
• InChIKey: XAXQSOUIEQHTEG-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]pyrazol-1-yl}ethanol
• 别名: 2-{3,5-dimethyl-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3573089
• LogD (pH = 7.4): -2.0364215
• Log P: 0.01586664
• 摩尔折射率: 93.0529 cm^3
• 极化性: 31.494024 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.7
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4