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

• ChemBase编号: 403348
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(C1CC1)C1CC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-28(25(20-8-9-20)21-10-11-21)23(30)16-27(17-24(31)29(2)26(27)32)22-14-12-19(13-15-22)18-6-4-3-5-7-18/h3-7,12-15,20-21,25H,8-11,16-17H2,1-2H3
• InChIKey: JLQPWIDFCVBVLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4958916
• LogD (pH = 7.4): 3.4958925
• Log P: 3.4958925
• 摩尔折射率: 122.921 cm^3
• 极化性: 49.206017 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.94
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7