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

• ChemBase编号: 859407
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1c1ccccc1)N(C)C
• InChI: InChI=1S/C20H22N2O3/c1-21(2)15-12-18(20(24)25)22(13-15)19(23)17-11-7-6-10-16(17)14-8-4-3-5-9-14/h3-11,15,18H,12-13H2,1-2H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: DJLNOUKACUYJAX-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.732638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1600628
• LogD (pH = 7.4): -0.16573784
• Log P: -0.15622929
• 摩尔折射率: 96.4816 cm^3
• 极化性: 38.31127 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4