methyl 2-[3'-oxo-1-(1,3-thiazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetate

• ChemBase编号: 536996
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)c1ncsc1)CC2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C19H20N4O4S/c1-27-16(24)10-23-15-5-3-2-4-13(15)21-19(18(23)26)6-8-22(9-7-19)17(25)14-11-28-12-20-14/h2-5,11-12,21H,6-10H2,1H3
• InChIKey: AAHGENFXZLFEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3'-oxo-1-(1,3-thiazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetate
• IUPAC传统名: methyl 2-[3'-oxo-1-(1,3-thiazole-4-carbonyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetate
• 别名: methyl [3'-oxo-1-(1,3-thiazol-4-ylcarbonyl)-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.35226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25363982
• LogD (pH = 7.4): 0.25367147
• Log P: 0.2536719
• 摩尔折射率: 103.7943 cm^3
• 极化性: 38.882828 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.5
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4