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

• ChemBase编号: 687258
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1c(OC(C(=O)O)C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OC(C(=O)O)C)N1CCC2CC1
• InChI: InChI=1S/C20H20N4O3/c1-11(20(25)26)27-15-5-3-2-4-13(15)16-14(10-21)19(22)23-17-12-6-8-24(9-7-12)18(16)17/h2-5,11-12H,6-9H2,1H3,(H2,22,23)(H,25,26)
• InChIKey: IUPPNHWLFFAXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9180906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.017217379
• LogD (pH = 7.4): -1.0204486
• Log P: 1.492753
• 摩尔折射率: 101.5728 cm^3
• 极化性: 38.87756 Å^3
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4