2-[1'-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 566262
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1oc(nn1)C1CCC1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C19H21N5O3/c20-15(25)10-24-14-7-2-1-6-13(14)19(17(24)26)8-9-23(11-19)18-22-21-16(27-18)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H2,20,25)
• InChIKey: UMVCGQNGXWVHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56483924
• LogD (pH = 7.4): 0.5648396
• Log P: 0.5648396
• 摩尔折射率: 98.7913 cm^3
• 极化性: 36.63654 Å^3
• 极化表面积: 105.56 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: 0.35
• LOG S: -2.79
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4