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

• ChemBase编号: 482477
• 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)CCN(C(=O)NCCC)CC2)CC1CCC1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-12-22-20(27)24-13-10-21(11-14-24)19(26)25(15-16-6-5-7-16)18-9-4-3-8-17(18)23-21/h3-4,8-9,16,23H,2,5-7,10-15H2,1H3,(H,22,27)
• InChIKey: BZJUUIRAMIMXFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7255836
• LogD (pH = 7.4): 1.7255834
• Log P: 1.7255838
• 摩尔折射率: 106.8227 cm^3
• 极化性: 40.449413 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.12
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4