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

• ChemBase编号: 400596
• 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(CCc1ccccc1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-21-8-6-7-11-24(21)28(18-25(32)30(2)17-14-22-9-4-3-5-10-22)19-26(33)31(27(28)34)20-23-12-15-29-16-13-23/h3-13,15-16H,14,17-20H2,1-2H3
• InChIKey: HWAPSQXGWAZKDJ-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-4-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(2-phenylethyl)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): 3.1516516
• LogD (pH = 7.4): 3.259485
• Log P: 3.261102
• 摩尔折射率: 131.0951 cm^3
• 极化性: 50.553455 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: 3.46
• LOG S: -5.13
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8