methyl (2S)-3-(1H-indol-3-yl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanoate

• ChemBase编号: 860767
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](N1Cc2c(C1=O)cccn2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c1-25-19(24)17(9-12-10-21-15-7-3-2-5-13(12)15)22-11-16-14(18(22)23)6-4-8-20-16/h2-8,10,17,21H,9,11H2,1H3/t17-/m0/s1
• InChIKey: SNWKSOHRHFIRJQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(1H-indol-3-yl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanoate
• IUPAC传统名: methyl (2S)-3-(1H-indol-3-yl)-2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}propanoate
• 别名: methyl (2S)-3-(1H-indol-3-yl)-2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)propanoate

理论计算性质

JChem

• Acid pKa: 13.931845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8334154
• LogD (pH = 7.4): 1.8339876
• Log P: 1.833995
• 摩尔折射率: 91.8584 cm^3
• 极化性: 36.294975 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.26
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5