(1R,2R,6S,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 818041
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(N3C[C@@H]4[C@H](C3)[C@@H]3O[C@H]4CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H18N4O2/c1-2-12-18-13-14(16-7-17-15(13)21-12)19-5-8-9(6-19)11-4-3-10(8)20-11/h7-11H,2-6H2,1H3/t8-,9+,10+,11-
• InChIKey: JRHWAMKKJGSOGZ-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-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): 1.3222505
• LogD (pH = 7.4): 1.322451
• Log P: 1.3224536
• 摩尔折射率: 76.665 cm^3
• 极化性: 29.397175 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.35
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2