4'-{[4-(propan-2-yl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 396685
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C1N(Cc2ccc(cc2)C(C)C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H27N3O/c1-16(2)18-9-7-17(8-10-18)15-25-20-6-4-3-5-19(20)24-22(21(25)26)11-13-23-14-12-22/h3-10,16,23-24H,11-15H2,1-2H3
• InChIKey: WLTOLTUJDMGANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[4-(propan-2-yl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(4-isopropylphenyl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(4-isopropylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.885362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1119879
• LogD (pH = 7.4): 0.77966756
• Log P: 3.090517
• 摩尔折射率: 106.6712 cm^3
• 极化性: 40.68097 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3