3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

• ChemBase编号: 758796
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H28N2O4/c1-5-10-21(11-6-2)12-7-13-23(21)20(25)15-19(24)22-17-14-16(26-3)8-9-18(17)27-4/h5-6,8-9,14H,1-2,7,10-13,15H2,3-4H3,(H,22,24)
• InChIKey: NUZOVRZQXTUKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• 别名: 3-(2,2-diallylpyrrolidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 11.94207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8574069
• LogD (pH = 7.4): 2.857395
• Log P: 2.8574069
• 摩尔折射率: 106.7433 cm^3
• 极化性: 40.50092 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9