5-methyl-3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 615791
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)CC2C(=O)Nc3c2cc(cc3)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCCC1c1ccccn1)cc(cc2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-7-8-16-14(11-13)15(20(25)22-16)12-19(24)23-10-4-6-18(23)17-5-2-3-9-21-17/h2-3,5,7-9,11,15,18H,4,6,10,12H2,1H3,(H,22,25)
• InChIKey: AKWIUTYOLQQHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-methyl-3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,3-dihydroindol-2-one
• 别名: 5-methyl-3-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.859234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0849476
• LogD (pH = 7.4): 2.0990362
• Log P: 2.0992205
• 摩尔折射率: 96.3024 cm^3
• 极化性: 36.460556 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.17
• LOG S: -4.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3