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

• ChemBase编号: 449453
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(nc(c(c1c1ccc(OC(C(=O)O)C)cc1)C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OC(C(=O)O)C)N1CCC2CC1
• InChI: InChI=1S/C20H20N4O3/c1-11(20(25)26)27-14-4-2-12(3-5-14)16-15(10-21)19(22)23-17-13-6-8-24(9-7-13)18(16)17/h2-5,11,13H,6-9H2,1H3,(H2,22,23)(H,25,26)
• InChIKey: ONQHJPAOUNEFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-trien-3-yl}phenoxy)propanoic acid
• IUPAC传统名: 2-(4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-trien-3-yl}phenoxy)propanoic acid
• 别名: 2-[4-(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: 3.011943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.047526114
• LogD (pH = 7.4): -1.0144635
• Log P: 1.1337304
• 摩尔折射率: 101.5728 cm^3
• 极化性: 38.871407 Å^3
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4