N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 421528
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ncccc1C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C27H27N3O3/c1-19-8-7-15-28-23(19)18-29(2)24(31)16-27(17-25(32)30(3)26(27)33)22-13-11-21(12-14-22)20-9-5-4-6-10-20/h4-15H,16-18H2,1-3H3
• InChIKey: BQBAMIZVDFCFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.919581
• LogD (pH = 7.4): 2.9758935
• Log P: 2.9766648
• 摩尔折射率: 126.3415 cm^3
• 极化性: 50.072697 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.07
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6