5-amino-3-(3,4-dihydroxyphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 555472
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(cc1)O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)O)N1CCC2CC1
• InChI: InChI=1S/C17H16N4O2/c18-8-11-14(10-1-2-12(22)13(23)7-10)16-15(20-17(11)19)9-3-5-21(16)6-4-9/h1-2,7,9,22-23H,3-6H2,(H2,19,20)
• InChIKey: GPPGSBXHFXCDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(3,4-dihydroxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(3,4-dihydroxyphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.345707
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9379225
• LogD (pH = 7.4): 1.906687
• Log P: 1.9531662
• 摩尔折射率: 88.4929 cm^3
• 极化性: 33.366936 Å^3
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -2.84
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 1