1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 497134
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-3-22-13-15(12-18(22)23)19(24)21-14-20(10-4-5-11-20)16-6-8-17(25-2)9-7-16/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,24)
• InChIKey: BUXDOYXMBRXTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.658619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8201082
• LogD (pH = 7.4): 1.8201083
• Log P: 1.8201083
• 摩尔折射率: 96.8083 cm^3
• 极化性: 37.74513 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: 2.2
• LOG S: -3.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6