1'-(5-propyl-1,2-oxazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 613722
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H21N3O3/c1-2-5-13-12-16(21-25-13)17(23)22-10-8-19(9-11-22)14-6-3-4-7-15(14)20-18(19)24/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,24)
• InChIKey: PYBWZTORRUWDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-propyl-1,2-oxazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-propyl-1,2-oxazole-3-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-propylisoxazol-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4122713
• LogD (pH = 7.4): 2.4122708
• Log P: 2.4122713
• 摩尔折射率: 95.4717 cm^3
• 极化性: 35.01003 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3