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

• ChemBase编号: 563434
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-11-14(20-7-3-2-4-15(20)19-11)9-17(23)21-12-5-6-13(21)10-18-16(22)8-12/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: AORILHSPWQWCJJ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1458987
• LogD (pH = 7.4): -0.45117912
• Log P: -0.42538533
• 摩尔折射率: 85.7439 cm^3
• 极化性: 32.602764 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.59
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2