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

• ChemBase编号: 637288
• 分子式: C15H26N2O3S
• 平均质量: 314.44354
• 单一同位素质量: 314.1664137
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSC)CC2)CCC1=O)CCCCO
• Canonical SMILES: CSCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCCO
• InChI: InChI=1S/C15H26N2O3S/c1-21-11-15(20)16-8-6-13-12(10-16)4-5-14(19)17(13)7-2-3-9-18/h12-13,18H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: GDHCBTUCQBXKRJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5568763
• LogD (pH = 7.4): -0.5568759
• Log P: -0.5568759
• 摩尔折射率: 84.9042 cm^3
• 极化性: 33.03029 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6