1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 827452
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCN1C(=O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-19(2)14-20(19,15-7-9-16(25-3)10-8-15)18(24)21-11-5-13-22-12-4-6-17(22)23/h7-10H,4-6,11-14H2,1-3H3,(H,21,24)
• InChIKey: LDSVFJPJCXBLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.569579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6248986
• LogD (pH = 7.4): 1.6248988
• Log P: 1.6248988
• 摩尔折射率: 96.8957 cm^3
• 极化性: 37.74397 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7