4'-ethyl-1-(pentan-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 765226
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C(CCC)C)CC
• Canonical SMILES: CCCC(N1CCC2(CC1)Nc1ccccc1N(C2=O)CC)C
• InChI: InChI=1S/C19H29N3O/c1-4-8-15(3)21-13-11-19(12-14-21)18(23)22(5-2)17-10-7-6-9-16(17)20-19/h6-7,9-10,15,20H,4-5,8,11-14H2,1-3H3
• InChIKey: SNRIHRUUKPSUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76019824
• LogD (pH = 7.4): 0.58980894
• Log P: 2.6013646
• 摩尔折射率: 96.2035 cm^3
• 极化性: 36.68078 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.2
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4