2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 409124
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C15H15N3O3/c1-9-7-16-13(17-9)14(19)18-8-11-5-3-2-4-10(11)6-12(18)15(20)21/h2-5,7,12H,6,8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: VFVBIJHZVSTAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-(4-methyl-1H-imidazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.736312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76568675
• LogD (pH = 7.4): -2.221486
• Log P: 0.6750185
• 摩尔折射率: 75.7054 cm^3
• 极化性: 28.537386 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.04
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2