1-{4-methyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 826189
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(c2nc(c(cn2)C(=O)C)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H19N3O2/c1-8-10(9(2)19)5-16-15(17-8)18-6-11-12(7-18)14-4-3-13(11)20-14/h5,11-14H,3-4,6-7H2,1-2H3/t11-,12+,13+,14-
• InChIKey: JJBAZBYQQISSRN-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.755026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55679744
• LogD (pH = 7.4): 0.5581009
• Log P: 0.55811757
• 摩尔折射率: 75.6065 cm^3
• 极化性: 28.442865 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.54
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2