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

• ChemBase编号: 838487
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1oc(c3n[nH]cc3)cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1ccc(o1)c1cc[nH]n1)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19-20(15-4-1-2-5-16(15)22-19)9-3-11-24(13-20)12-14-6-7-18(26-14)17-8-10-21-23-17/h1-2,4-8,10H,3,9,11-13H2,(H,21,23)(H,22,25)
• InChIKey: WANGZIVKLVXFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.892392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6619615
• LogD (pH = 7.4): 0.848974
• Log P: 2.6120424
• 摩尔折射率: 100.3639 cm^3
• 极化性: 38.708996 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.76
• LOG S: -4.1
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3