N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 181259
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(C(=O)NCc2cc(c(cc2)OC)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN2CCc2ccccc2)ccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-26-20-11-10-18(15-21(20)27-2)16-23-22(25)19-9-6-13-24(19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,23,25)
• InChIKey: OMAKCNHFSJPTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164237169
• PubChem CID: 2872290

理论计算性质

• Acid pKa: 15.252272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.511251
• LogD (pH = 7.4): 2.2851775
• Log P: 3.1249049
• 摩尔折射率: 106.9845 cm^3
• 极化性: 41.61945 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds