N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 343020
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC1(C(C1)(C)C)c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC1(CC1(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O4/c1-26(2)19-28(26,22-13-8-5-9-14-22)20-29-23(31)17-27(21-11-6-4-7-12-21)18-24(32)30(25(27)33)15-10-16-34-3/h4-9,11-14H,10,15-20H2,1-3H3,(H,29,31)
• InChIKey: KUUZJPQRIOYMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.664845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8965018
• LogD (pH = 7.4): 2.896502
• Log P: 2.896502
• 摩尔折射率: 130.7016 cm^3
• 极化性: 51.107697 Å^3
• 极化表面积: 75.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.01
• 极化表面积: 75.71 Å^2