3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one

• ChemBase编号: 120304
• 分子式: C11H9N3O
• 平均质量: 199.20866
• 单一同位素质量: 199.07456192
• SMILES: c12c3c(n(c1)C)cccc3c(=O)[nH]nc2
• Canonical SMILES: O=c1[nH]ncc2c3c1cccc3n(c2)C
• InChI: InChI=1S/C11H9N3O/c1-14-6-7-5-12-13-11(15)8-3-2-4-9(14)10(7)8/h2-6H,1H3,(H,13,15)
• InChIKey: XPSISELDLNMBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-9-one
• IUPAC传统名: 3-methyl-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-9-one
• 别名: 1-methyl-1H-[1,2]diazepino[4,5,6-cd]indol-6(5H)-one

登记号

• PubChem SID: 162214657
• PubChem CID: 9855750

理论计算性质

• Acid pKa: 12.003428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3122888
• LogD (pH = 7.4): 1.3123169
• Log P: 1.312327
• 摩尔折射率: 58.1607 cm^3
• 极化性: 21.958488 Å^3
• 极化表面积: 46.39 Å^2
• 可自由旋转的化学键: 0
• 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