(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 680958
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(noc1C(C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)16-18-17(19-23-16)20-9-7-14-13(11-20)5-6-15(22)21(14)8-4-10-24-3/h12-14H,4-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GOBMTNOHURXURD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3381884
• LogD (pH = 7.4): 2.3381898
• Log P: 2.3381898
• 摩尔折射率: 98.8905 cm^3
• 极化性: 36.957745 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6