[(4aS,8aR)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 713516
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)CN1C[C@@]2([C@H](NCCC2)CC1)CO)c1c(F)cccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c21-17-5-2-1-4-16(17)18-7-6-15(25-18)12-23-11-8-19-20(13-23,14-24)9-3-10-22-19/h1-2,4-7,19,22,24H,3,8-14H2/t19-,20-/m1/s1
• InChIKey: PDIAJFOARAPZGJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{[5-(2-fluorophenyl)-2-furyl]methyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.739442
• LogD (pH = 7.4): -0.65649146
• Log P: 1.9905156
• 摩尔折射率: 95.7815 cm^3
• 极化性: 38.426052 Å^3
• 极化表面积: 48.64 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.34
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4