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

• ChemBase编号: 772631
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCN1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCN1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19(9-14-24-12-5-1-2-6-13-24)25-15-10-21(11-16-25)20(27)22-17-7-3-4-8-18(17)23-21/h3-4,7-8,23H,1-2,5-6,9-16H2,(H,22,27)
• InChIKey: BIHBCCTUUYDTHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1459332
• LogD (pH = 7.4): -1.071143
• Log P: 1.290357
• 摩尔折射率: 109.1892 cm^3
• 极化性: 40.838017 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: 2.69
• LOG S: -4.2
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3