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

• ChemBase编号: 602114
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: C1(Oc2c(CN3C[C@@]4([C@H](NCCC4)CC3)CO)cccc2O1)(F)F
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C17H22F2N2O3/c18-17(19)23-13-4-1-3-12(15(13)24-17)9-21-8-5-14-16(10-21,11-22)6-2-7-20-14/h1,3-4,14,20,22H,2,5-11H2/t14-,16-/m1/s1
• InChIKey: MHNSAJACSDHLGL-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4249624
• LogD (pH = 7.4): -0.25245968
• Log P: 2.2363183
• 摩尔折射率: 81.9973 cm^3
• 极化性: 32.917866 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.91
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3