N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 559060
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(NC(=O)C2(CC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1(C)CC1
• InChI: InChI=1S/C18H24N2O3/c1-18(8-9-18)17(22)19-14-11-16(21)20(12-14)10-7-13-3-5-15(23-2)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,19,22)
• InChIKey: DMLGEGVPRJMKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.290509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6283089
• LogD (pH = 7.4): 1.628309
• Log P: 1.628309
• 摩尔折射率: 87.1944 cm^3
• 极化性: 34.067764 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5