[(4aS,8aR)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 850173
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)Cc1nc(no1)CC)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1onc(n1)CC)Cc1cocc1
• InChI: InChI=1S/C19H28N4O3/c1-2-17-20-18(26-21-17)11-22-8-4-16-19(13-22,14-24)6-3-7-23(16)10-15-5-9-25-12-15/h5,9,12,16,24H,2-4,6-8,10-11,13-14H2,1H3/t16-,19-/m1/s1
• InChIKey: QQSHHGNLIFISKA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-3-ylmethyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-furylmethyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.453853
• LogD (pH = 7.4): 0.46991622
• Log P: 1.7009248
• 摩尔折射率: 99.7756 cm^3
• 极化性: 37.992596 Å^3
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.92
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 6