[(4aS,8aR)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 771632
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)nonc1C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C13H20N4O3/c1-9-11(16-20-15-9)12(19)17-6-3-10-13(7-17,8-18)4-2-5-14-10/h10,14,18H,2-8H2,1H3/t10-,13-/m1/s1
• InChIKey: IIDMQQNPKLYSBZ-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0231695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5189815
• LogD (pH = 7.4): -3.6226056
• Log P: -1.316998
• 摩尔折射率: 73.0797 cm^3
• 极化性: 27.418737 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.41
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 2