1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 562400
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(CN(c2nc(C(=O)N3CCCC3)cnc2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H21N5O3/c1-18-6-7-20(10-12(18)15(22)23)13-9-16-8-11(17-13)14(21)19-4-2-3-5-19/h8-9,12H,2-7,10H2,1H3,(H,22,23)
• InChIKey: DQRDSNIAMUSMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6969391
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.860762
• LogD (pH = 7.4): -2.9402945
• Log P: -2.8598158
• 摩尔折射率: 84.4071 cm^3
• 极化性: 31.603222 Å^3
• 极化表面积: 89.87 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: 1
• Log P: -0.52
• LOG S: -4.46
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3