2-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1H-indole-3-carbonitrile

• ChemBase编号: 740370
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N4O/c1-15-17(13-22)16-7-2-3-9-19(16)25(15)14-21(26)24-12-6-10-20(24)18-8-4-5-11-23-18/h2-5,7-9,11,20H,6,10,12,14H2,1H3
• InChIKey: OHAWMDVHKMOSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}indole-3-carbonitrile
• 别名: 2-methyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6614885
• LogD (pH = 7.4): 2.6755776
• Log P: 2.6757605
• 摩尔折射率: 99.8325 cm^3
• 极化性: 39.36871 Å^3
• 极化表面积: 61.92 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.75
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 3