(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(methylsulfanyl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 575997
• 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(C(=O)CCSC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O2S/c1-24-9-6-16(22)20-7-5-15-13(11-20)2-3-17(23)21(15)8-4-14-10-18-12-19-14/h10,12-13,15H,2-9,11H2,1H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: BYDVLWPMGNUECH-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8640592
• LogD (pH = 7.4): -0.1270453
• Log P: -0.07503988
• 摩尔折射率: 95.4475 cm^3
• 极化性: 36.965702 Å^3
• 极化表面积: 69.3 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: 0.5
• LOG S: -2.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6