2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 335831
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1sc(cc1)C)ccc2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C22H27N3O2S/c1-3-24-11-5-6-16(24)13-25-14-20-18(7-4-8-19(20)22(25)27)21(26)23-12-17-10-9-15(2)28-17/h4,7-10,16H,3,5-6,11-14H2,1-2H3,(H,23,26)
• InChIKey: RUYLWVGZUUKYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2634216
• LogD (pH = 7.4): 1.9934723
• Log P: 3.2210143
• 摩尔折射率: 113.9972 cm^3
• 极化性: 42.64025 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.35
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6