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

• ChemBase编号: 329358
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@]12(CN(Cc3[nH]c4c(c(=O)c3)cccc4F)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O2/c20-15-4-1-3-14-16(25)9-13(22-18(14)15)10-23-8-5-17-19(11-23,12-24)6-2-7-21-17/h1,3-4,9,17,21,24H,2,5-8,10-12H2,(H,22,25)/t17-,19-/m1/s1
• InChIKey: KYDMMOLUJVEUBN-IEBWSBKVSA-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}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-8-fluoro-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.088104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3537326
• LogD (pH = 7.4): -1.0880336
• Log P: 0.31552976
• 摩尔折射率: 97.8845 cm^3
• 极化性: 36.36988 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 3.1
• LOG S: -3.36
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3