2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 352249
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@]12(CN(Cc3nc4c(c(c3)O)cc(cc4)F)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H24FN3O2/c20-13-2-3-16-15(8-13)17(25)9-14(22-16)10-23-7-4-18-19(11-23,12-24)5-1-6-21-18/h2-3,8-9,18,21,24H,1,4-7,10-12H2,(H,22,25)/t18-,19-/m1/s1
• InChIKey: BKLRFGOWVZQQOB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 6-fluoro-2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.635365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2569027
• LogD (pH = 7.4): -1.1162452
• Log P: 0.7715209
• 摩尔折射率: 93.7569 cm^3
• 极化性: 37.820545 Å^3
• 极化表面积: 68.62 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: 3
• Log P: 1.82
• LOG S: -2.27
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3