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

• ChemBase编号: 786950
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C21H22N4O2/c1-24-18-5-3-2-4-16(18)21(20(24)26)9-12-25(13-10-21)14-15-6-7-19(27-15)17-8-11-22-23-17/h2-8,11H,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: PPCAJVDRSJOZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.207292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65813833
• LogD (pH = 7.4): 1.0651358
• Log P: 2.3202012
• 摩尔折射率: 103.6338 cm^3
• 极化性: 40.551777 Å^3
• 极化表面积: 65.37 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: 2.36
• LOG S: -3.86
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3