N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 847054
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-2-22-13-7-9-17(22)14-21-19(24)11-5-6-12-23-15-16-8-3-4-10-18(16)20(23)25/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3,(H,21,24)
• InChIKey: KBEHBKLXZYGEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.144117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3851824
• LogD (pH = 7.4): 0.27474275
• Log P: 1.728442
• 摩尔折射率: 100.3222 cm^3
• 极化性: 38.372124 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8