methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 588239
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(noc1C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-18-15(20-25-10)11-5-4-6-12(7-11)16(22)19-13-8-14(17(23)24-3)21(2)9-13/h4-7,13-14H,8-9H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: LQJYXGJQDVIBCZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.77852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6792196
• LogD (pH = 7.4): 1.1067358
• Log P: 1.1161215
• 摩尔折射率: 101.6857 cm^3
• 极化性: 34.815147 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5