N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 743452
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C27H32N2O3/c30-26-15-23(22-7-2-1-3-8-22)17-28(26)18-27(31)29(24-11-12-24)16-20-9-13-25(14-10-20)32-19-21-5-4-6-21/h1-3,7-10,13-14,21,23-24H,4-6,11-12,15-19H2
• InChIKey: WQDRIURGEJDUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397118
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5187488
• LogD (pH = 7.4): 3.5187488
• Log P: 3.5187488
• 摩尔折射率: 124.2514 cm^3
• 极化性: 48.449066 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9