1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 365581
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1nnnn1c1ccccc1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-17-19(15-9-4-5-10-16(15)20-17)11-6-12-24(13-19)18-21-22-23-25(18)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,20,26)
• InChIKey: ULHDNBNRLPHIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(1-phenyl-1H-tetrazol-5-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1828563
• LogD (pH = 7.4): 3.1828558
• Log P: 3.1828566
• 摩尔折射率: 101.938 cm^3
• 极化性: 37.16896 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2