1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 648457
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1cocc1)CC2)CCCOC
• Canonical SMILES: COCCCN1c2ccccc2NC2(C1=O)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H27N3O3/c1-26-13-4-10-24-19-6-3-2-5-18(19)22-21(20(24)25)8-11-23(12-9-21)15-17-7-14-27-16-17/h2-3,5-7,14,16,22H,4,8-13,15H2,1H3
• InChIKey: PMPGCEHOUXRWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-furylmethyl)-4'-(3-methoxypropyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.911386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4028137
• LogD (pH = 7.4): 0.36304167
• Log P: 1.3817855
• 摩尔折射率: 106.1974 cm^3
• 极化性: 40.140156 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6