8-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 792996
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H26N4O2/c1-13-4-5-14(2)19-18(13)17(25)10-15(21-19)11-23-7-9-24-8-6-22(3)20(26)16(24)12-23/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: SRVISMFFNZVXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 10.356885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67307705
• LogD (pH = 7.4): 1.8044342
• Log P: 1.8829904
• 摩尔折射率: 101.5897 cm^3
• 极化性: 40.45527 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2