1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 808951
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-20-13-4-3-10(7-14(13)21-2)12(8-16)17-6-5-11(9-17)15(18)19/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3,(H,18,19)
• InChIKey: PMSFHMBZPILRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 1-[2-AMINO-1-(3,4-DIMETHOXY-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

登记号

• CAS号: 886363-96-8

理论计算性质

• Acid pKa: 2.8779917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7144666
• LogD (pH = 7.4): -1.7910746
• Log P: -1.7787998
• 摩尔折射率: 78.774 cm^3
• 极化性: 31.103592 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%