ethyl 2-(4-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 563165
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C20H22N2O5/c1-2-27-17(23)10-14-12-26-9-8-22(14)20(25)16-11-21-7-6-13-4-3-5-15(18(13)21)19(16)24/h3-5,11,14H,2,6-10,12H2,1H3
• InChIKey: UZNRFXSTUPSUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1123679
• LogD (pH = 7.4): 1.1123681
• Log P: 1.1123681
• 摩尔折射率: 99.2994 cm^3
• 极化性: 37.512794 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5