(1R,2R,6S,7S)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 841787
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H18N4O2/c1-9-14(20-6-2-5-17-16(20)18-9)15(21)19-7-10-11(8-19)13-4-3-12(10)22-13/h2,5-6,10-13H,3-4,7-8H2,1H3/t10-,11+,12+,13-
• InChIKey: BIANQBLKKUJLLK-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81088257
• LogD (pH = 7.4): -0.8108078
• Log P: -0.8108069
• 摩尔折射率: 81.6457 cm^3
• 极化性: 30.29407 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1