3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 446408
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCCc2ncccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCCc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-17-5-7-18(8-6-17)16-22(13-10-21(27)25-22)12-9-20(26)24-15-11-19-4-2-3-14-23-19/h2-8,14H,9-13,15-16H2,1H3,(H,24,26)(H,25,27)
• InChIKey: FVUQCPZNAQBGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.194044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.132161
• LogD (pH = 7.4): 2.1755733
• Log P: 2.1761582
• 摩尔折射率: 105.1173 cm^3
• 极化性: 40.890007 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8