(2S,4R)-4-(dimethylamino)-1-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 528334
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)CCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(n1)c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-12-6-4-5-7-14(12)18-20-16(27-21-18)8-9-17(24)23-11-13(22(2)3)10-15(23)19(25)26/h4-7,13,15H,8-11H2,1-3H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: SHYHAASOZFAIAV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8914208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9431413
• LogD (pH = 7.4): -0.9456079
• Log P: -0.93766063
• 摩尔折射率: 110.4916 cm^3
• 极化性: 38.447655 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.33
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6