(1S,6R)-9-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 674242
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n2c(nc1C)nccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C15H17N5O2/c1-9-13(19-6-2-5-16-15(19)18-9)14(22)20-10-3-4-11(20)8-17-12(21)7-10/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: PFFGTDCRAYQOJS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.988763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.35788
• LogD (pH = 7.4): -1.3578062
• Log P: -1.3578053
• 摩尔折射率: 80.5457 cm^3
• 极化性: 29.72228 Å^3
• 极化表面积: 79.6 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: 1
• Log P: -0.91
• LOG S: -1.92
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1