1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 581778
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)OC
• InChI: InChI=1S/C21H26N2O4/c1-12-19(13(2)22-20(12)14(3)24)21(25)23-9-8-15(11-23)17-10-16(26-4)6-7-18(17)27-5/h6-7,10,15,22H,8-9,11H2,1-5H3
• InChIKey: WUAZWIDTZAYKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.470238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1309853
• LogD (pH = 7.4): 2.1309822
• Log P: 2.1309855
• 摩尔折射率: 105.1938 cm^3
• 极化性: 39.417377 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5