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

• ChemBase编号: 362204
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(cc1)C)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C27H27N3O3/c1-20-8-10-21(11-9-20)18-29(2)24(31)16-27(23-6-4-3-5-7-23)17-25(32)30(26(27)33)19-22-12-14-28-15-13-22/h3-15H,16-19H2,1-2H3
• InChIKey: MNTZGTDLQSASKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8629904
• LogD (pH = 7.4): 2.9708238
• Log P: 2.9724407
• 摩尔折射率: 126.3401 cm^3
• 极化性: 48.708622 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.14
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7