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

• ChemBase编号: 584534
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C22H32N4O2/c27-20(24-17-7-3-1-2-4-8-17)11-16-26-19-10-6-5-9-18(19)25-22(21(26)28)12-14-23-15-13-22/h5-6,9-10,17,23,25H,1-4,7-8,11-16H2,(H,24,27)
• InChIKey: VXWQWNOAENMSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7059005
• LogD (pH = 7.4): -0.8142376
• Log P: 1.4966035
• 摩尔折射率: 110.9859 cm^3
• 极化性: 42.677822 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.64
• LOG S: -4.26
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4