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

• ChemBase编号: 427698
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnc(o1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)c1cnccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-14-5-7-16(8-6-14)18-11-26(12-19(18)23-15(2)27)13-20-24-25-21(28-20)17-4-3-9-22-10-17/h3-10,18-19H,11-13H2,1-2H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: ZBVOUIFWROUIRK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.008216
• LogD (pH = 7.4): 0.58054054
• Log P: 0.87296015
• 摩尔折射率: 117.3108 cm^3
• 极化性: 41.07623 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5