(4aS,8aR)-6-[2-(methylsulfanyl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 818203
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CSCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C17H24N2O2S2/c1-22-12-17(21)18-8-7-15-13(11-18)4-5-16(20)19(15)9-6-14-3-2-10-23-14/h2-3,10,13,15H,4-9,11-12H2,1H3/t13-,15+/m0/s1
• InChIKey: ZREHRNBMKWMCNZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4819192
• LogD (pH = 7.4): 1.4819194
• Log P: 1.4819194
• 摩尔折射率: 95.4698 cm^3
• 极化性: 36.962437 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5