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

• ChemBase编号: 587101
• 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(onc1)CCC)CCC2
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H23N3O3/c1-3-7-17-14(12-21-26-17)18(24)23-11-6-10-20(13-23)15-8-4-5-9-16(15)22(2)19(20)25/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
• InChIKey: FQLVQAGVARPAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-propyl-1,2-oxazole-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-propyl-1,2-oxazole-4-carbonyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-propylisoxazol-4-yl)carbonyl]spiro[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): 2.046394
• LogD (pH = 7.4): 2.0463946
• Log P: 2.0463946
• 摩尔折射率: 98.8056 cm^3
• 极化性: 36.840694 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3