(7S)-7-methyl-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 120274
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: N12C(=O)c3c(NC(=O)[C@@]1(CCC2)C)cccc3
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2[C@@]1(C)CCC2
• InChI: InChI=1S/C13H14N2O2/c1-13-7-4-8-15(13)11(16)9-5-2-3-6-10(9)14-12(13)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)/t13-/m0/s1
• InChIKey: XSUDBVYFSMNNAC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-7-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: (7S)-7-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• 别名: (S)-11a-methyl-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H,11aH)-dione

登记号

• PubChem SID: 162214627
• PubChem CID: 11253218

理论计算性质

• Acid pKa: 11.927576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.910797
• LogD (pH = 7.4): 1.9107851
• Log P: 1.9107972
• 摩尔折射率: 65.2333 cm^3
• 极化性: 23.961979 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true