N-butyl-2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 380236
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCC)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H30N2O3/c1-3-4-16-27(2)23(29)17-26(18-24(30)28(25(26)31)22-14-15-22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,22H,3-4,14-18H2,1-2H3
• InChIKey: NIFBUXWKOIJXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578112
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6644342
• LogD (pH = 7.4): 3.6644344
• Log P: 3.6644344
• 摩尔折射率: 120.4516 cm^3
• 极化性: 48.095726 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -6.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6