(3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 825524
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C21H18N4O3/c1-12-6-7-19-23-17(10-24(19)9-12)20(26)25-11-16-14(8-18(25)21(27)28)13-4-2-3-5-15(13)22-16/h2-7,9-10,18,22H,8,11H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: MBQHRGAYRVIQQU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2448776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57672393
• LogD (pH = 7.4): -0.8913946
• Log P: 1.6273763
• 摩尔折射率: 104.1935 cm^3
• 极化性: 39.828876 Å^3
• 极化表面积: 90.7 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: 1.71
• LOG S: -4.5
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 2