1'-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 367869
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1nc(oc1)C(C)C)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1coc(n1)C(C)C)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-13(2)17-20-14(12-24-17)11-22-9-7-19(8-10-22)15-5-3-4-6-16(15)21-18(19)23/h3-6,12-13H,7-11H2,1-2H3,(H,21,23)
• InChIKey: OYCLFNWVHQRHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2-isopropyl-1,3-oxazol-4-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.772644
• LogD (pH = 7.4): 2.2936528
• Log P: 2.5285778
• 摩尔折射率: 93.6272 cm^3
• 极化性: 35.497448 Å^3
• 极化表面积: 58.37 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: 1.75
• LOG S: -3.07
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3