2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol

• ChemBase编号: 519116
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1nc3c(c(c1)O)cccc3F)CC2
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C21H29FN4O/c1-24-9-4-10-25(2)21(15-24)7-11-26(12-8-21)14-16-13-19(27)17-5-3-6-18(22)20(17)23-16/h3,5-6,13H,4,7-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: XALVIGUHSOZFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)-8-fluoroquinolin-4-ol
• 别名: 2-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.148386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4213572
• LogD (pH = 7.4): -0.58225876
• Log P: 1.39735
• 摩尔折射率: 106.4533 cm^3
• 极化性: 42.42431 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: 2.91
• LOG S: -3.39
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2