(1R,2S,6R,7S)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 664238
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H20N4O/c22-16(15-10-20-7-1-6-18-17(20)19-15)21-8-13-11-2-3-12(5-4-11)14(13)9-21/h1,6-7,10-14H,2-5,8-9H2/t11-,12+,13-,14+
• InChIKey: CHCARHPESZWRGI-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1625925
• LogD (pH = 7.4): 1.1626043
• Log P: 1.1626045
• 摩尔折射率: 84.4684 cm^3
• 极化性: 31.486872 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.59
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1