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

• ChemBase编号: 747341
• 分子式: C19H28N2O2S2
• 平均质量: 380.56782
• 单一同位素质量: 380.15922015
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSC(C)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CC(SCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)C
• InChI: InChI=1S/C19H28N2O2S2/c1-14(2)25-13-19(23)20-9-8-17-15(12-20)5-6-18(22)21(17)10-7-16-4-3-11-24-16/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JBZWQLKFVXHXRM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(propan-2-ylsulfanyl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(isopropylsulfanyl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(isopropylthio)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): 2.0477462
• LogD (pH = 7.4): 2.0477464
• Log P: 2.0477464
• 摩尔折射率: 104.7356 cm^3
• 极化性: 40.638187 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6