8-fluoro-2-{[(1r,5r)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]methyl}quinolin-4-ol

• ChemBase编号: 679691
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: [C@]123[C@@](CN(C1)Cc1nc4c(c(c1)O)cccc4F)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)Cc1cc(O)c2c(n1)c(F)ccc2)CN(C3)C
• InChI: InChI=1S/C20H25FN4O/c1-23-8-19-10-24(2)11-20(19,9-23)13-25(12-19)7-14-6-17(26)15-4-3-5-16(21)18(15)22-14/h3-6H,7-13H2,1-2H3,(H,22,26)/t19-,20+
• InChIKey: UPNDXNWLEMMXKX-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(1r,5r)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(1r,5r)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]methyl}quinolin-4-ol
• 别名: 2-{[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.16399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8373213
• LogD (pH = 7.4): -1.182687
• Log P: 0.7572159
• 摩尔折射率: 99.5073 cm^3
• 极化性: 39.849033 Å^3
• 极化表面积: 42.84 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: 1
• Log P: 2.09
• LOG S: -2.58
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2