1-[(4aR,8aR)-7-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 644360
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(oc(nn1)C1CCC1)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nnc(o1)C1CCC1)O
• InChI: InChI=1S/C16H24N4O3/c1-11(21)19-7-5-16(22)6-8-20(10-13(16)9-19)15-18-17-14(23-15)12-3-2-4-12/h12-13,22H,2-10H2,1H3/t13-,16-/m0/s1
• InChIKey: QYYOUGYEXFSVIB-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53596336
• LogD (pH = 7.4): -0.53596294
• Log P: -0.53596294
• 摩尔折射率: 85.819 cm^3
• 极化性: 32.009525 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.43
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2