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

• ChemBase编号: 381002
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n12c([C@@H]3CN(C(=O)c4cn5c(nc(c5)C)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-8-22-11-15(5-6-18(22)21-13)20(26)23-9-14-7-16(12-23)17-3-2-4-19(25)24(17)10-14/h2-6,8,11,14,16H,7,9-10,12H2,1H3
• InChIKey: UDFDKMWXYUELQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54857576
• LogD (pH = 7.4): 0.081299745
• Log P: 0.101936884
• 摩尔折射率: 101.6346 cm^3
• 极化性: 36.69359 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: 0.29
• LOG S: -3.3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 1