ethyl 1-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 754318
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C20H22N2O4/c1-2-26-20(25)16-8-3-4-10-22(16)19(24)15-12-21-11-9-13-6-5-7-14(17(13)21)18(15)23/h5-7,12,16H,2-4,8-11H2,1H3
• InChIKey: HHMPZKHSFIQGEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.096411
• LogD (pH = 7.4): 2.0964112
• Log P: 2.0964112
• 摩尔折射率: 97.7426 cm^3
• 极化性: 36.79101 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4