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

• ChemBase编号: 455584
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCOCC1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C1CCOCC1)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O4/c1-28(22-13-15-33-16-14-22)24(30)17-27(18-25(31)29(26(27)32)23-11-12-23)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,22-23H,11-18H2,1H3
• InChIKey: CIJLFJLXUSWECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.301721
• LogD (pH = 7.4): 2.3017216
• Log P: 2.3017216
• 摩尔折射率: 125.0535 cm^3
• 极化性: 49.88646 Å^3
• 极化表面积: 66.92 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: 2.28
• LOG S: -5.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6