[(4aS,8aR)-6-[(2,5-difluorophenyl)methyl]-1-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 746878
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: [C@@]12([C@H](N(CCC2)CCC)CCN(C1)Cc1c(ccc(c1)F)F)CO
• Canonical SMILES: CCCN1CCC[C@]2([C@H]1CCN(C2)Cc1cc(F)ccc1F)CO
• InChI: InChI=1S/C19H28F2N2O/c1-2-8-23-9-3-7-19(14-24)13-22(10-6-18(19)23)12-15-11-16(20)4-5-17(15)21/h4-5,11,18,24H,2-3,6-10,12-14H2,1H3/t18-,19-/m1/s1
• InChIKey: LLAKTLTUQLVGNI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2,5-difluorophenyl)methyl]-1-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2,5-difluorophenyl)methyl]-1-propyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(2,5-difluorobenzyl)-1-propyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0755928
• LogD (pH = 7.4): 0.27792907
• Log P: 2.7681227
• 摩尔折射率: 93.1606 cm^3
• 极化性: 35.800003 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.34
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5