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

• ChemBase编号: 711834
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1([C@H]2[C@H](CN(c3c(nccn3)OC)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccnc1OC
• InChI: InChI=1S/C17H26N4O2S/c1-23-17-16(18-7-8-19-17)20-10-6-14-13(12-20)4-5-15(22)21(14)9-3-11-24-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BGXFSKZLPVLYIH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2106367
• LogD (pH = 7.4): 1.2106895
• Log P: 1.2106903
• 摩尔折射率: 97.4627 cm^3
• 极化性: 37.12834 Å^3
• 极化表面积: 58.56 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: 2.56
• LOG S: -3.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6