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

• ChemBase编号: 671755
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H24N4O2/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/h5-6,8,11,14,16-17H,2-4,7,9-10,12H2,1H3/t14?,16?,17-/m0/s1
• InChIKey: HJPFXXMPNPRBOE-PREGVCBESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]decahydro-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): -0.4860548
• LogD (pH = 7.4): 0.1438943
• Log P: 0.16453667
• 摩尔折射率: 99.0479 cm^3
• 极化性: 37.18265 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: 0.01
• LOG S: -3.09
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1