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

• ChemBase编号: 377480
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(oc(nn1)CC)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CCc1nnc(o1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C14H22N4O3/c1-3-12-15-16-13(21-12)18-7-5-14(20)4-6-17(10(2)19)8-11(14)9-18/h11,20H,3-9H2,1-2H3/t11-,14-/m0/s1
• InChIKey: QQQBPDKSKWSSHK-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(5-ethyl-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-ethyl-1,3,4-oxadiazol-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(5-ethyl-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): -1.0597925
• LogD (pH = 7.4): -1.059792
• Log P: -1.0597919
• 摩尔折射率: 78.4457 cm^3
• 极化性: 29.066921 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: -0.89
• LOG S: -1.9
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2