(4aS,8aR)-1-[2-(ethylsulfanyl)ethyl]-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 716921
• 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(CCC2)CCSCC)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: CCSCCN1CCC[C@]2([C@H]1CCN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H26N4O2S/c1-2-24-12-11-20-9-3-6-17(15(22)23)13-21(10-5-14(17)20)16-18-7-4-8-19-16/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: WTJVMEIXLAVZGU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(ethylsulfanyl)ethyl]-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[2-(ethylsulfanyl)ethyl]-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[2-(ethylthio)ethyl]-6-(2-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.689354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69229114
• LogD (pH = 7.4): -0.6892506
• Log P: -0.6882436
• 摩尔折射率: 97.8176 cm^3
• 极化性: 37.27529 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: 3.21
• LOG S: -6.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6