(1S,9R)-11-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 362335
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-5-6-18-21-16(12-22(18)8-13)20(26)23-9-14-7-15(11-23)17-3-2-4-19(25)24(17)10-14/h2-6,8,12,14-15H,7,9-11H2,1H3
• InChIKey: CMFXVJFIFLIUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8609292
• LogD (pH = 7.4): 0.86972505
• Log P: 0.8698384
• 摩尔折射率: 101.7123 cm^3
• 极化性: 36.697456 Å^3
• 极化表面积: 57.92 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: 0.65
• LOG S: -2.3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 1