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

• ChemBase编号: 708198
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-7-13-14(16-8(2)17-15(13)21-18-7)19-5-9-10(6-19)12-4-3-11(9)20-12/h9-12H,3-6H2,1-2H3/t9-,10+,11+,12-
• InChIKey: LZKVMFIMTRLJGQ-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-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): 1.498666
• LogD (pH = 7.4): 1.4987798
• Log P: 1.4987812
• 摩尔折射率: 77.9179 cm^3
• 极化性: 29.322882 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -0.75
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 1