2-[2-oxo-1'-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 703292
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1nnc(o1)CCC)CC2
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C19H21N5O4/c1-2-5-15-21-22-16(28-15)17(26)23-9-8-19(11-23)12-6-3-4-7-13(12)24(18(19)27)10-14(20)25/h3-4,6-7H,2,5,8-11H2,1H3,(H2,20,25)
• InChIKey: POKBZXCFPLFFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-1'-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[2-oxo-1'-(5-propyl-1,3,4-oxadiazole-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[2-oxo-1'-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.17113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63117737
• LogD (pH = 7.4): -0.63117737
• Log P: -0.63117737
• 摩尔折射率: 100.4661 cm^3
• 极化性: 37.281944 Å^3
• 极化表面积: 122.63 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: 0.1
• LOG S: -3.39
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 5