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

• ChemBase编号: 519668
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(oc(n1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-8-10-17(11-9-15)19-12-26(13-20(19)23-16(2)27)14-21-24-25-22(28-21)18-6-4-3-5-7-18/h3-11,19-20H,12-14H2,1-2H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: VZSLFHIJVPWTBV-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14068592
• LogD (pH = 7.4): 1.7600996
• Log P: 2.0906327
• 摩尔折射率: 119.4677 cm^3
• 极化性: 41.970676 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5