N-(4-fluorophenyl)-4'-(2-methoxyethyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

• ChemBase编号: 591586
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)Nc1ccc(F)cc1)CC2)CCOC
• Canonical SMILES: COCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O3/c1-30-15-14-27-19-5-3-2-4-18(19)25-22(20(27)28)10-12-26(13-11-22)21(29)24-17-8-6-16(23)7-9-17/h2-9,25H,10-15H2,1H3,(H,24,29)
• InChIKey: WAUFBOOFQLIUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4'-(2-methoxyethyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4'-(2-methoxyethyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• 别名: N-(4-fluorophenyl)-4'-(2-methoxyethyl)-3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.397501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7344024
• LogD (pH = 7.4): 1.7344018
• Log P: 1.7344024
• 摩尔折射率: 113.8254 cm^3
• 极化性: 41.94451 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4