1-(3-hydroxy-2-methylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 703154
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O3/c1-13-14(5-4-8-17(13)24)18(25)23-11-9-20(10-12-23)19(26)21-15-6-2-3-7-16(15)22-20/h2-8,22,24H,9-12H2,1H3,(H,21,26)
• InChIKey: NZMNCIYMLLNFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-2-methylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-hydroxy-2-methylbenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-hydroxy-2-methylbenzoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.277341
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9308692
• LogD (pH = 7.4): 1.9252534
• Log P: 1.9309415
• 摩尔折射率: 102.0104 cm^3
• 极化性: 37.064247 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.49
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1