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

• ChemBase编号: 395661
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1cocc1)CC2)CCC
• Canonical SMILES: CCCN1c2ccccc2NC2(C1=O)CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C20H25N3O2/c1-2-10-23-18-6-4-3-5-17(18)21-20(19(23)24)8-11-22(12-9-20)14-16-7-13-25-15-16/h3-7,13,15,21H,2,8-12,14H2,1H3
• InChIKey: DBCNLOJNCFOAAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53646916
• LogD (pH = 7.4): 1.229386
• Log P: 2.2481318
• 摩尔折射率: 99.5611 cm^3
• 极化性: 37.6023 Å^3
• 极化表面积: 48.72 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4