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

• ChemBase编号: 711762
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc3c(OC(C3)C)cc1)CC2
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O2/c1-15-12-17-13-16(6-7-20(17)27-15)14-25-10-8-22(9-11-25)21(26)23-18-4-2-3-5-19(18)24-22/h2-7,13,15,24H,8-12,14H2,1H3,(H,23,26)
• InChIKey: MKQLPNGGMDXULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03501704
• LogD (pH = 7.4): 1.7377664
• Log P: 2.663282
• 摩尔折射率: 108.8508 cm^3
• 极化性: 40.609425 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.54
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2