2-[2-(dimethylamino)ethyl]-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 387760
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c3c(C(=O)N(C3)CCN(C)C)ccc2)C(c2cnccc2)CCC1
• Canonical SMILES: CN(CCN1Cc2c(C1=O)cccc2C(=O)N1CCCC1c1cccnc1)C
• InChI: InChI=1S/C22H26N4O2/c1-24(2)12-13-25-15-19-17(21(25)27)7-3-8-18(19)22(28)26-11-5-9-20(26)16-6-4-10-23-14-16/h3-4,6-8,10,14,20H,5,9,11-13,15H2,1-2H3
• InChIKey: UEKUKSHXVFNJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-3H-isoindol-1-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-[(2-pyridin-3-ylpyrrolidin-1-yl)carbonyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.897545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6109953
• LogD (pH = 7.4): 0.21209978
• Log P: 1.3114678
• 摩尔折射率: 110.0422 cm^3
• 极化性: 41.320816 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.6
• LOG S: -1.46
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5