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

• ChemBase编号: 459890
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)O)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H24N4O3S/c1-25-8-2-6-21-14-5-7-20(11-12(14)3-4-16(21)23)17(24)13-9-19-15(22)10-18-13/h9-10,12,14H,2-8,11H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: OIGOXJXUVVSTLS-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6958885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04610986
• LogD (pH = 7.4): 0.043977994
• Log P: 0.046137556
• 摩尔折射率: 96.7381 cm^3
• 极化性: 36.958805 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5