1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 670968
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc3c(c1)OCO3)OC)CC2
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O4/c1-26-17-11-19-18(27-13-28-19)10-14(17)12-24-8-6-21(7-9-24)20(25)22-15-4-2-3-5-16(15)23-21/h2-5,10-11,23H,6-9,12-13H2,1H3,(H,22,25)
• InChIKey: QATWBSOUZRFLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14385913
• LogD (pH = 7.4): 1.486056
• Log P: 1.8300519
• 摩尔折射率: 106.8893 cm^3
• 极化性: 40.209614 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 3