N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 485689
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H22N4O3/c1-11-4-6-14(7-5-11)15-9-22(10-17(15)19-13(3)23)18(24)8-16-12(2)20-25-21-16/h4-7,15,17H,8-10H2,1-3H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: OJIDJZLALIIZBR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.107121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45408294
• LogD (pH = 7.4): 0.45408297
• Log P: 0.45408297
• 摩尔折射率: 93.0841 cm^3
• 极化性: 35.02432 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4