(4aS,8aS)-2-cyclohexyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 582718
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C2CCCCC2)O)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C18H28N4O3/c1-13-16(20-25-19-13)17(23)22-10-8-18(24)7-9-21(11-14(18)12-22)15-5-3-2-4-6-15/h14-15,24H,2-12H2,1H3/t14-,18-/m0/s1
• InChIKey: KGFYUPCEHCSRJU-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclohexyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclohexyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-cyclohexyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0751252
• LogD (pH = 7.4): -1.8197818
• Log P: 0.31930828
• 摩尔折射率: 94.7555 cm^3
• 极化性: 35.849052 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2