[(4aS,8aR)-6-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 566340
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: [C@]12(CN(C3CCN(c4c(cc(cc4)F)C)CC3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C21H32FN3O/c1-16-13-17(22)3-4-19(16)24-10-5-18(6-11-24)25-12-7-20-21(14-25,15-26)8-2-9-23-20/h3-4,13,18,20,23,26H,2,5-12,14-15H2,1H3/t20-,21-/m1/s1
• InChIKey: YSFQPYIOPCRPLR-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.472734
• LogD (pH = 7.4): -1.1127254
• Log P: 2.0699172
• 摩尔折射率: 104.7551 cm^3
• 极化性: 40.15105 Å^3
• 极化表面积: 38.74 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.1
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3