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

• ChemBase编号: 383406
• 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)CCN(C(=O)NCCCCC)CC2)CC1CC1
• Canonical SMILES: CCCCCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-2-3-6-13-23-21(28)25-14-11-22(12-15-25)20(27)26(16-17-9-10-17)19-8-5-4-7-18(19)24-22/h4-5,7-8,17,24H,2-3,6,9-16H2,1H3,(H,23,28)
• InChIKey: ZTVOYAABUJUYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4025135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1701522
• LogD (pH = 7.4): 2.1701522
• Log P: 2.1701524
• 摩尔折射率: 111.4237 cm^3
• 极化性: 42.289165 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.52
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9