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

• ChemBase编号: 779512
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N1CCCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-17(23-11-5-6-12-23)18(25)24-13-9-20(10-14-24)19(26)21-15-7-3-4-8-16(15)22-20/h3-4,7-8,17,22H,2,5-6,9-14H2,1H3,(H,21,26)
• InChIKey: YROWQRJRXUCCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(pyrrolidin-1-yl)butanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(1-pyrrolidinyl)butanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7476954
• LogD (pH = 7.4): -0.033402655
• Log P: 1.2554935
• 摩尔折射率: 104.3057 cm^3
• 极化性: 38.997803 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3