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

• ChemBase编号: 863103
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(c3nc[nH]n3)cccc1)CCC2
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(15-7-2-1-6-14(15)18-22-13-23-25-18)26-11-5-10-21(12-26)16-8-3-4-9-17(16)24-20(21)28/h1-4,6-9,13H,5,10-12H2,(H,24,28)(H,22,23,25)
• InChIKey: YDVPNAFJWXPNDM-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.823658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6845562
• LogD (pH = 7.4): 2.6690288
• Log P: 2.684798
• 摩尔折射率: 118.2456 cm^3
• 极化性: 39.746353 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: 1.07
• LOG S: -2.84
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2