1-[2-amino-1-(3-phenoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 808946
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(ccc1)Oc1ccccc1
• Canonical SMILES: NCC(c1cccc(c1)Oc1ccccc1)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c20-12-18(21-10-9-15(13-21)19(22)23)14-5-4-8-17(11-14)24-16-6-2-1-3-7-16/h1-8,11,15,18H,9-10,12-13,20H2,(H,22,23)
• InChIKey: FXNAGGPWQCQISF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 886363-87-7

理论计算性质

• Acid pKa: 3.0979402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1057649
• LogD (pH = 7.4): -0.06688254
• Log P: -0.03798104
• 摩尔折射率: 92.0884 cm^3
• 极化性: 36.37679 Å^3
• 极化表面积: 75.79 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%