(4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 644090
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: [C@@]12(C(=O)O)CN(Cc3sc(c4n[nH]cc4)cc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17-6-1-7-18-15(17)5-9-21(11-17)10-12-2-3-14(24-12)13-4-8-19-20-13/h2-4,8,15,18H,1,5-7,9-11H2,(H,19,20)(H,22,23)/t15-,17+/m1/s1
• InChIKey: IOKSFLQMZJLNEP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2231362
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9581811
• LogD (pH = 7.4): -1.2057459
• Log P: -0.60954666
• 摩尔折射率: 93.2286 cm^3
• 极化性: 37.27547 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -5.5
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4