(2S,4R)-4-(dimethylamino)-1-(4-phenoxybenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 756472
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H22N2O4/c1-21(2)15-12-18(20(24)25)22(13-15)19(23)14-8-10-17(11-9-14)26-16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: WYOGBQAPXURODI-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(4-phenoxybenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(4-phenoxybenzoyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(4-phenoxybenzoyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0892262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30368784
• LogD (pH = 7.4): -0.31400418
• Log P: -0.30306125
• 摩尔折射率: 97.5862 cm^3
• 极化性: 37.692593 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5