2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 856594
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1C(CCC1)CCC)c1c2c(C(=O)N(C2)CCc2ncn(c2)C)ccc1
• Canonical SMILES: CCCC1CCCN1C(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-3-6-17-7-5-11-26(17)22(28)19-9-4-8-18-20(19)14-25(21(18)27)12-10-16-13-24(2)15-23-16/h4,8-9,13,15,17H,3,5-7,10-12,14H2,1-2H3
• InChIKey: HSDZKZPZGAXOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-3H-isoindol-1-one
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-[(2-propylpyrrolidin-1-yl)carbonyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.901683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5363852
• LogD (pH = 7.4): 2.2204661
• Log P: 2.2580853
• 摩尔折射率: 110.0823 cm^3
• 极化性: 41.117382 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.36
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6