2-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 644381
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)C(=O)N)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C22H19N3O3/c23-21(27)18-10-14-4-1-2-5-15(14)11-25(18)22(28)17-12-24-9-8-13-6-3-7-16(19(13)24)20(17)26/h1-7,12,18H,8-11H2,(H2,23,27)
• InChIKey: VFODYQRFFQAWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.645988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.700762
• LogD (pH = 7.4): 1.700762
• Log P: 1.700762
• 摩尔折射率: 105.8273 cm^3
• 极化性: 39.436527 Å^3
• 极化表面积: 83.71 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: 0.31
• LOG S: -3.5
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 2