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

• ChemBase编号: 584605
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(n[nH]c3)c3ccc(cc3)F)CC[C@H]1NCCC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C19H23FN4O2/c20-15-4-2-13(3-5-15)17-14(10-22-23-17)11-24-9-6-16-19(12-24,18(25)26)7-1-8-21-16/h2-5,10,16,21H,1,6-9,11-12H2,(H,22,23)(H,25,26)/t16-,19+/m1/s1
• InChIKey: PGTUXAKMSSAYMA-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6904602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6289678
• LogD (pH = 7.4): -0.8931849
• Log P: -0.36337563
• 摩尔折射率: 96.771 cm^3
• 极化性: 38.25467 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: 2.1
• LOG S: -5.68
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4