2-[1-(butan-2-yl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]-N-ethylpropanamide

• ChemBase编号: 496737
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C(CC)C)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1c2ccccc2NC2(C1=O)CCN(CC2)C(CC)C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-15(3)24-13-11-21(12-14-24)20(27)25(16(4)19(26)22-6-2)18-10-8-7-9-17(18)23-21/h7-10,15-16,23H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: LCQRYHYEIFYBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6798091
• LogD (pH = 7.4): -0.20748876
• Log P: 1.620277
• 摩尔折射率: 108.8999 cm^3
• 极化性: 41.56385 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.72
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5