N-cycloheptyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide

• ChemBase编号: 635747
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CN1c2ccccc2NC2(C1=O)CCNCC2)NC1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19(23-16-7-3-1-2-4-8-16)15-25-18-10-6-5-9-17(18)24-21(20(25)27)11-13-22-14-12-21/h5-6,9-10,16,22,24H,1-4,7-8,11-15H2,(H,23,26)
• InChIKey: HIDZHFVTGKZQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9429132
• LogD (pH = 7.4): -1.0512493
• Log P: 1.2595907
• 摩尔折射率: 106.2865 cm^3
• 极化性: 40.83667 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: 2.58
• LOG S: -4.11
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3