N-ethyl-2-[1-(2-methylbutyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]propanamide

• ChemBase编号: 454410
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CC(CC)C)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1c2ccccc2NC2(C1=O)CCN(CC2)CC(CC)C)C
• InChI: InChI=1S/C22H34N4O2/c1-5-16(3)15-25-13-11-22(12-14-25)21(28)26(17(4)20(27)23-6-2)19-10-8-7-9-18(19)24-22/h7-10,16-17,24H,5-6,11-15H2,1-4H3,(H,23,27)
• InChIKey: DZJZLEQTEHVITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3384285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3638989
• LogD (pH = 7.4): -0.05524174
• Log P: 2.0132434
• 摩尔折射率: 113.5537 cm^3
• 极化性: 43.405327 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6