N-butyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 553565
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCC)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)C
• InChI: InChI=1S/C24H29N3O3/c1-4-5-14-26(3)21(28)15-24(20-9-7-6-8-18(20)2)16-22(29)27(23(24)30)17-19-10-12-25-13-11-19/h6-13H,4-5,14-17H2,1-3H3
• InChIKey: OOAOPRSJTNKWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-butyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-butyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.558115
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4624164
• LogD (pH = 7.4): 2.5702496
• Log P: 2.5718665
• 摩尔折射率: 115.6011 cm^3
• 极化性: 44.6417 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6