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

• ChemBase编号: 363564
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCCC)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-3-4-17-32(21-24-12-6-5-7-13-24)27(34)18-30(26-15-9-8-11-23(26)2)19-28(35)33(29(30)36)22-25-14-10-16-31-20-25/h5-16,20H,3-4,17-19,21-22H2,1-2H3
• InChIKey: UIUURZDKMGVVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.224561
• LogD (pH = 7.4): 4.2953377
• Log P: 4.2963395
• 摩尔折射率: 140.2137 cm^3
• 极化性: 54.23747 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.28
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8