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

• ChemBase编号: 748038
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(nn(c3)CCO)C)CC[C@H]1NCCC2
• Canonical SMILES: OCCn1nc(c(c1)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-12-13(10-20(18-12)7-8-21)9-19-6-3-14-16(11-19,15(22)23)4-2-5-17-14/h10,14,17,21H,2-9,11H2,1H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: JLTAXAHSBFZKBP-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7683828
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9170938
• LogD (pH = 7.4): -3.2781732
• Log P: -2.946476
• 摩尔折射率: 97.8902 cm^3
• 极化性: 33.673977 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.57
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5