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

• ChemBase编号: 365531
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H20N4OS/c1-12-15(23-11-19-12)10-21-14-5-3-2-4-13(14)20-17(16(21)22)6-8-18-9-7-17/h2-5,11,18,20H,6-10H2,1H3
• InChIKey: LIIOIEHDSXHVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(4-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-methyl-1,3-thiazol-5-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(4-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: 12.880491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4346304
• LogD (pH = 7.4): -1.5427421
• Log P: 0.7681102
• 摩尔折射率: 92.0644 cm^3
• 极化性: 34.75687 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2