(1R,2R,6S,7S)-4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 789882
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(nc(cc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H26N4O/c1-2-12-9-17(20-18(19-12)21-7-3-4-8-21)22-10-13-14(11-22)16-6-5-15(13)23-16/h9,13-16H,2-8,10-11H2,1H3/t13-,14+,15+,16-
• InChIKey: VBBIUDJSVKYPFJ-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.14954
• LogD (pH = 7.4): 2.475227
• Log P: 2.8093047
• 摩尔折射率: 92.1137 cm^3
• 极化性: 34.29719 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3