5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid

• ChemBase编号: 460230
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C(=O)O)O)N1CCC2CC1
• InChI: InChI=1S/C18H16N4O3/c19-8-12-14(10-1-2-13(23)11(7-10)18(24)25)16-15(21-17(12)20)9-3-5-22(16)6-4-9/h1-2,7,9,23H,3-6H2,(H2,20,21)(H,24,25)
• InChIKey: CYVYNHGGSLXOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid
• 别名: 5-(6-amino-7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-8-yl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.5977292
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.12957488
• LogD (pH = 7.4): -0.9330486
• Log P: 1.0647541
• 摩尔折射率: 93.7682 cm^3
• 极化性: 35.0987 Å^3
• 极化表面积: 123.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.37
• LOG S: -4.22
• 极化表面积: 123.47 Å^2
• 可自由旋转的化学键: 2