6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

• ChemBase编号: 458086
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(c2nc(C(=O)O)cnc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1cncc(n1)C(=O)O)C
• InChI: InChI=1S/C14H22N4O3/c1-3-17(2)6-10-7-18(8-11(10)9-19)13-5-15-4-12(16-13)14(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
• InChIKey: NQSQQDSCXVBNEP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
• 别名: 6-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-2-pyrazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1781282
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.051931
• LogD (pH = 7.4): -3.0376513
• Log P: -3.0365725
• 摩尔折射率: 79.9899 cm^3
• 极化性: 30.053705 Å^3
• 极化表面积: 89.79 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: 2
• Log P: -1.22
• LOG S: -0.3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6