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

• ChemBase编号: 794866
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(onc1CC)C)CCC2
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C20H23N3O3/c1-4-15-17(13(2)26-21-15)18(24)23-11-7-10-20(12-23)14-8-5-6-9-16(14)22(3)19(20)25/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: CEYAPFBMRCYWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9112025
• LogD (pH = 7.4): 1.9112095
• Log P: 1.9112095
• 摩尔折射率: 98.899 cm^3
• 极化性: 36.76312 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2