1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 406915
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(15-6-2-1-5-14(15)18-22-13-23-25-18)26-11-9-21(10-12-26)16-7-3-4-8-17(16)24-20(21)28/h1-8,13H,9-12H2,(H,24,28)(H,22,23,25)
• InChIKey: XKXPCSOPNNMZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5386167
• LogD (pH = 7.4): 2.5230956
• Log P: 2.5388584
• 摩尔折射率: 118.3996 cm^3
• 极化性: 39.746525 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2