4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 338399
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(C(=O)O)cncn1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H20N4O3/c19-8-14-3-1-4-16-11(14)2-5-18(7-14)12-10(13(20)21)6-15-9-17-12/h6,9,11,16,19H,1-5,7-8H2,(H,20,21)/t11-,14-/m1/s1
• InChIKey: KRZRYRWDRUDDGI-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.465418
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0067377
• LogD (pH = 7.4): -2.7617564
• Log P: -2.7642097
• 摩尔折射率: 78.2804 cm^3
• 极化性: 29.333843 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.31
• LOG S: -1.96
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 3