[(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 651952
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-23-14-4-3-13(18)16(19)12(14)9-21-8-5-15-17(10-21,11-22)6-2-7-20-15/h3-4,15,20,22H,2,5-11H2,1H3/t15-,17-/m1/s1
• InChIKey: XGCRLXZIPGSDRG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(2,3-difluoro-6-methoxybenzyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.104876
• LogD (pH = 7.4): -1.134121
• Log P: 1.3480731
• 摩尔折射率: 85.0565 cm^3
• 极化性: 32.83828 Å^3
• 极化表面积: 44.73 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: 1.57
• LOG S: -1.91
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4