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

• ChemBase编号: 436149
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)NCCCCC)CC2)CC
• Canonical SMILES: CCCCCNC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-5-8-13-21-19(26)23-14-11-20(12-15-23)18(25)24(4-2)17-10-7-6-9-16(17)22-20/h6-7,9-10,22H,3-5,8,11-15H2,1-2H3,(H,21,26)
• InChIKey: JHXBKQKQRWSIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-ethyl-3'-oxo-N-pentyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC传统名: 4'-ethyl-3'-oxo-N-pentyl-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• 别名: 4'-ethyl-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: 13.40761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.746383
• LogD (pH = 7.4): 1.7463828
• Log P: 1.7463832
• 摩尔折射率: 104.2303 cm^3
• 极化性: 39.33524 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.95
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9