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

• ChemBase编号: 669043
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(no1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)12-15-13-18(27-22-15)19(25)24-10-8-21(9-11-24)16-6-4-5-7-17(16)23(3)20(21)26/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: WWIOVXHDUXBENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-isobutylisoxazol-5-yl)carbonyl]-1-methylspiro[indole-3,4'-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): 2.2073288
• LogD (pH = 7.4): 2.2073295
• Log P: 2.2073295
• 摩尔折射率: 102.9304 cm^3
• 极化性: 38.677986 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: 1.71
• LOG S: -3.34
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3