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

• ChemBase编号: 378227
• 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(n4nccc4)ccc(c3)F)CC[C@H]1NCCC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)n1cccn1
• InChI: InChI=1S/C19H23FN4O2/c20-15-3-4-16(24-9-2-8-22-24)14(11-15)12-23-10-5-17-19(13-23,18(25)26)6-1-7-21-17/h2-4,8-9,11,17,21H,1,5-7,10,12-13H2,(H,25,26)/t17-,19+/m1/s1
• InChIKey: ZXVGBDYLXGKZDC-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6903307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5439126
• LogD (pH = 7.4): -0.9106946
• Log P: -0.58630955
• 摩尔折射率: 96.6811 cm^3
• 极化性: 37.5899 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.11
• LOG S: -5.68
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4