(1R,5R)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 601437
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H20N4O2/c1-11-5-6-15-19-14(10-20(15)7-11)17(23)21-8-12-3-2-4-13(9-21)18-16(12)22/h5-7,10,12-13H,2-4,8-9H2,1H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: GJYGROUQADGGDW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.894178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92646986
• LogD (pH = 7.4): 0.93526244
• Log P: 0.9353759
• 摩尔折射率: 86.7264 cm^3
• 极化性: 32.39911 Å^3
• 极化表面积: 66.71 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: 1
• Log P: -0.34
• LOG S: -2.5
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1