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

• ChemBase编号: 449049
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(cc1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C28H29N3O3/c1-20-10-12-22(13-11-20)18-30(3)25(32)15-28(24-9-5-4-7-21(24)2)16-26(33)31(27(28)34)19-23-8-6-14-29-17-23/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: FXFMNPLFRQHGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4140837
• LogD (pH = 7.4): 3.4848602
• Log P: 3.485862
• 摩尔折射率: 131.3813 cm^3
• 极化性: 50.473824 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: 3.58
• LOG S: -5.11
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7