(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 776354
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: [C@@]12([C@H](N(CCCSC)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: CSCCCN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O
• InChI: InChI=1S/C17H26N4O2S/c1-24-11-3-9-20-8-2-5-17(16(22)23)13-21(10-4-14(17)20)15-12-18-6-7-19-15/h6-7,12,14H,2-5,8-11,13H2,1H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: IQKOQFUJDGMMBG-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2417192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3228755
• LogD (pH = 7.4): -1.3217303
• Log P: -1.3212669
• 摩尔折射率: 97.1206 cm^3
• 极化性: 37.270695 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6