(3S,4R)-1-[2-(diethylamino)ethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 637726
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)CCN(CC)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCN(CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CC
• InChI: InChI=1S/C17H26N2O2/c1-3-18(4-2)10-11-19-12-15(16(13-19)17(20)21)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: XUVAZRYSXCEUFA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(diethylamino)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(diethylamino)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(diethylamino)ethyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8218484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1578383
• LogD (pH = 7.4): -0.542812
• Log P: -0.5318679
• 摩尔折射率: 85.6979 cm^3
• 极化性: 33.42187 Å^3
• 极化表面积: 43.78 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: 2.78
• LOG S: -5.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7