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

• ChemBase编号: 733144
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(cc1)F)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)OC)F)N1CCC2CC1
• InChI: InChI=1S/C18H17FN4O/c1-24-14-8-11(2-3-13(14)19)15-12(9-20)18(21)22-16-10-4-6-23(7-5-10)17(15)16/h2-3,8,10H,4-7H2,1H3,(H2,21,22)
• InChIKey: BWSNUSDPZODSAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.532437
• LogD (pH = 7.4): 2.545163
• Log P: 2.5453277
• 摩尔折射率: 91.2107 cm^3
• 极化性: 34.330368 Å^3
• 极化表面积: 75.17 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.42
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2