1-cyclohexanecarbonyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 720015
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCc2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(CCNC(=O)C2CCCN2C(=O)C2CCCCC2)cccc1OC
• InChI: InChI=1S/C22H32N2O4/c1-27-19-12-6-10-16(20(19)28-2)13-14-23-21(25)18-11-7-15-24(18)22(26)17-8-4-3-5-9-17/h6,10,12,17-18H,3-5,7-9,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: QIOQMOIYEGUWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.339029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7408278
• LogD (pH = 7.4): 2.7408283
• Log P: 2.7408283
• 摩尔折射率: 107.8453 cm^3
• 极化性: 42.113457 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.45
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7