(4aS,8aR)-1-(3-methoxypropyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 366359
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@]12([C@H](N(CCCOC)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: COCCCN1CCC[C@]2([C@H]1CCN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-24-12-4-10-20-9-2-6-17(15(22)23)13-21(11-5-14(17)20)16-18-7-3-8-19-16/h3,7-8,14H,2,4-6,9-13H2,1H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: WCSDJCXVERLIBL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(2-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6487548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7245975
• LogD (pH = 7.4): -1.721037
• Log P: -1.7205002
• 摩尔折射率: 91.8028 cm^3
• 极化性: 34.92527 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.45
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6