ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-yl]acetate

• ChemBase编号: 217772
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCCC2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)[C@@H]2CCCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-2-23-15(20)11-19-13-8-4-3-7-12(13)16(21)18-10-6-5-9-14(18)17(19)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3/t14-/m0/s1
• InChIKey: PQGXOOYPAAFXRW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-trien-9-yl]acetate
• IUPAC传统名: ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-trien-9-yl]acetate

登记号

• PubChem SID: 164273682
• PubChem CID: 16407768

理论计算性质

• Acid pKa: 14.719439
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1173512
• LogD (pH = 7.4): 1.1173514
• Log P: 1.1173514
• 摩尔折射率: 83.8392 cm^3
• 极化性: 32.12723 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds