9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 863218
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H19N3O3/c22-16-12-5-3-4-11-7-9-21(15(11)12)10-13(16)17(23)20-14-6-1-2-8-19-18(14)24/h3-5,10,14H,1-2,6-9H2,(H,19,24)(H,20,23)/t14-/m0/s1
• InChIKey: CEQAXLDVIPLAJD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: 9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: 6-oxo-N-[(3S)-2-oxoazepan-3-yl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7867664
• LogD (pH = 7.4): 0.78676105
• Log P: 0.7867666
• 摩尔折射率: 90.0471 cm^3
• 极化性: 33.552036 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.68
• LOG S: -2.15
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2