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

• ChemBase编号: 351441
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C18H21N3OS/c1-13-6-11-23-16(13)12-21-9-7-18(8-10-21)17(22)19-14-4-2-3-5-15(14)20-18/h2-6,11,20H,7-10,12H2,1H3,(H,19,22)
• InChIKey: SXLGOMQEOAQCJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3537511
• LogD (pH = 7.4): 1.2856002
• Log P: 2.7907925
• 摩尔折射率: 96.5903 cm^3
• 极化性: 35.624878 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2