(4aS,8aR)-1-(2-hydroxyethyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 861921
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@@]12([C@H](N(CCC2)CCO)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OCCN1CCC[C@]2([C@H]1CCN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-10-9-18-7-1-4-15(13(21)22)11-19(8-3-12(15)18)14-16-5-2-6-17-14/h2,5-6,12,20H,1,3-4,7-11H2,(H,21,22)/t12-,15+/m1/s1
• InChIKey: CXASDDWRKIEPQX-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5484955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4270084
• LogD (pH = 7.4): -2.4272873
• Log P: -2.424189
• 摩尔折射率: 82.1862 cm^3
• 极化性: 31.189487 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.83
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4