N-methyl-4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide

• ChemBase编号: 398439
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H24N4O2/c1-22-19(26)16-8-6-15(7-9-16)14-25-18-5-3-2-4-17(18)24-21(20(25)27)10-12-23-13-11-21/h2-9,23-24H,10-14H2,1H3,(H,22,26)
• InChIKey: JBAQHXSBRIMBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide
• IUPAC传统名: N-methyl-4-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide
• 别名: N-methyl-4-[(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.885362
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.282681
• LogD (pH = 7.4): -1.391025
• Log P: 0.91982424
• 摩尔折射率: 106.4555 cm^3
• 极化性: 39.886177 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3