3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 765837
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H21N3O3/c26-18-13-14-5-1-2-6-15(14)22(18)9-11-25(12-10-22)21(28)19-20(27)24-17-8-4-3-7-16(17)23-19/h1-8,18,26H,9-13H2,(H,24,27)
• InChIKey: OAHWOHIXYXTIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-quinoxalin-2-one
• 别名: 3-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 10.998513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2190783
• LogD (pH = 7.4): 2.2189758
• Log P: 2.2190797
• 摩尔折射率: 108.3803 cm^3
• 极化性: 39.80703 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 1