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

• ChemBase编号: 599480
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nnn1)N1CCC2(C(=O)Nc3c2cccc3)CC1)C(c1ccccc1)C
• Canonical SMILES: CC(n1nnnc1N1CCC2(CC1)C(=O)Nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15(16-7-3-2-4-8-16)27-20(23-24-25-27)26-13-11-21(12-14-26)17-9-5-6-10-18(17)22-19(21)28/h2-10,15H,11-14H2,1H3,(H,22,28)
• InChIKey: JCTXUNRZPGQVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5100384
• LogD (pH = 7.4): 3.5100381
• Log P: 3.5100386
• 摩尔折射率: 121.6651 cm^3
• 极化性: 40.100666 Å^3
• 极化表面积: 75.94 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: 2.52
• LOG S: -4.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3