2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 752250
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1ncccc1)ccc2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-25-12-6-8-17(25)14-26-15-20-18(9-5-10-19(20)22(26)28)21(27)24-13-16-7-3-4-11-23-16/h3-5,7,9-11,17H,2,6,8,12-15H2,1H3,(H,24,27)
• InChIKey: WJTJLDWKPOFYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-N-(pyridin-2-ylmethyl)-3H-isoindole-4-carboxamide
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-N-(pyridin-2-ylmethyl)isoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4494568
• LogD (pH = 7.4): 0.29833224
• Log P: 1.5260715
• 摩尔折射率: 109.3719 cm^3
• 极化性: 41.32239 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6