4'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 550914
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C19H24N4OS/c1-3-14-17(25-13(2)21-14)12-23-16-7-5-4-6-15(16)22-19(18(23)24)8-10-20-11-9-19/h4-7,20,22H,3,8-12H2,1-2H3
• InChIKey: FQPDZTLTUQXZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.880489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6121415
• LogD (pH = 7.4): -0.7191556
• Log P: 1.5917108
• 摩尔折射率: 101.132 cm^3
• 极化性: 38.35348 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.07
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3