1-methyl-1'-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 525192
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nc(no1)C(C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1onc(n1)C(C)C)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-13(2)17-20-16(25-21-17)12-23-10-8-19(9-11-23)14-6-4-5-7-15(14)22(3)18(19)24/h4-7,13H,8-12H2,1-3H3
• InChIKey: HMDWTIGAQYGTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2634183
• LogD (pH = 7.4): 2.616605
• Log P: 2.7572813
• 摩尔折射率: 96.6827 cm^3
• 极化性: 36.47449 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3