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

• ChemBase编号: 601620
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1CN1CCC2(C(=O)Nc3c2cccc3)CC1)C1OCCC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-18-19(13-4-1-2-5-14(13)20-18)7-9-23(10-8-19)12-16-21-17(26-22-16)15-6-3-11-25-15/h1-2,4-5,15H,3,6-12H2,(H,20,24)
• InChIKey: FZCBWDJPPWSOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3192208
• LogD (pH = 7.4): 2.0277753
• Log P: 2.051185
• 摩尔折射率: 98.1051 cm^3
• 极化性: 36.54232 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.52
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3