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

• ChemBase编号: 386615
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC1(c2ccccc2)CCCCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC1(CCCCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N2O4/c1-35-19-11-18-31-26(33)21-29(27(31)34,24-14-7-3-8-15-24)20-25(32)30-22-28(16-9-4-10-17-28)23-12-5-2-6-13-23/h2-3,5-8,12-15H,4,9-11,16-22H2,1H3,(H,30,32)
• InChIKey: AYNNBXQWKNJRRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.697889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6431417
• LogD (pH = 7.4): 3.6431417
• Log P: 3.6431417
• 摩尔折射率: 135.4809 cm^3
• 极化性: 52.949356 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.89
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9