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

• ChemBase编号: 353207
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(C1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-20(2)18(21(20,3)4)19(25)22-15-12-17(24)23(13-15)11-10-14-6-8-16(26-5)9-7-14/h6-9,15,18H,10-13H2,1-5H3,(H,22,25)
• InChIKey: HPHORJDLNABXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.474432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2464268
• LogD (pH = 7.4): 2.246427
• Log P: 2.246427
• 摩尔折射率: 100.7408 cm^3
• 极化性: 39.586205 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: 2.71
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6