4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 711012
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H20N4O3/c1-18-5-6-19(8-12(18)15(21)22)14-10(13(16)20)7-9-3-2-4-11(9)17-14/h7,12H,2-6,8H2,1H3,(H2,16,20)(H,21,22)
• InChIKey: IKDIUTWRHQCRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1989286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1453106
• LogD (pH = 7.4): -2.0537713
• Log P: -2.0220973
• 摩尔折射率: 82.059 cm^3
• 极化性: 30.470884 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -3.88
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3