[(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 643144
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C[C@@]2([C@H](NCCC2)CC1)CO)F
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H22F4N2O/c18-14-3-2-12(8-13(14)17(19,20)21)9-23-7-4-15-16(10-23,11-24)5-1-6-22-15/h2-3,8,15,22,24H,1,4-7,9-11H2/t15-,16-/m1/s1
• InChIKey: MDWOWHFREKXRTL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3315955
• LogD (pH = 7.4): -0.24470234
• Log P: 2.240891
• 摩尔折射率: 84.3506 cm^3
• 极化性: 31.734371 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.56
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3