1'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 569214
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1CN1CCC2(C(=O)Nc3c2cccc3)CC1)C(C)(C)C
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1noc(n1)C(C)(C)C)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-18(2,3)17-21-15(22-25-17)12-23-10-8-19(9-11-23)13-6-4-5-7-14(13)20-16(19)24/h4-7H,8-12H2,1-3H3,(H,20,24)
• InChIKey: XDYWENJFTTVRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-tert-butyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.681543
• LogD (pH = 7.4): 3.476467
• Log P: 3.5065153
• 摩尔折射率: 98.0678 cm^3
• 极化性: 36.47537 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.41
• LOG S: -3.74
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3