[(4aS,8aR)-6-(5-fluoro-3,8-dimethylquinolin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 831632
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C20H26FN3O/c1-13-4-5-16(21)15-10-14(2)19(23-18(13)15)24-9-6-17-20(11-24,12-25)7-3-8-22-17/h4-5,10,17,22,25H,3,6-9,11-12H2,1-2H3/t17-,20-/m1/s1
• InChIKey: WMKBGQRKYQQDFC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(5-fluoro-3,8-dimethylquinolin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(5-fluoro-3,8-dimethylquinolin-2-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(5-fluoro-3,8-dimethyl-2-quinolinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35462725
• LogD (pH = 7.4): 1.036575
• Log P: 3.3086445
• 摩尔折射率: 98.58 cm^3
• 极化性: 38.518265 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 1.82
• LOG S: -2.25
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2