(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 769765
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H24N4O3S/c1-24-8-2-6-20-13-5-7-19(10-11(13)3-4-15(20)22)16(23)12-9-14(21)18-17-12/h9,11,13H,2-8,10H2,1H3,(H2,17,18,21)/t11-,13+/m0/s1
• InChIKey: RFHKTMBDHNJUJT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 4.928365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5928886
• LogD (pH = 7.4): -2.2073662
• Log P: -1.0052918
• 摩尔折射率: 104.7622 cm^3
• 极化性: 35.66051 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5