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

• ChemBase编号: 730456
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)onc1c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-8-10-16(11-9-14)18-12-25(13-19(18)22-15(2)26)21-23-20(24-27-21)17-6-4-3-5-7-17/h3-11,18-19H,12-13H2,1-2H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: WFNKYOVPVDCAGW-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.216272
• LogD (pH = 7.4): 4.2162733
• Log P: 4.2162733
• 摩尔折射率: 115.4999 cm^3
• 极化性: 39.732166 Å^3
• 极化表面积: 71.26 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: 3.05
• LOG S: -4.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4