8-[(8-methoxyquinolin-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 418302
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H24N4O2/c1-21-8-10-23-11-9-22(13-16(23)19(21)24)12-15-7-6-14-4-3-5-17(25-2)18(14)20-15/h3-7,16H,8-13H2,1-2H3
• InChIKey: RDMZLRXOXHLMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.987448
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62980044
• LogD (pH = 7.4): 0.81661296
• Log P: 1.0020416
• 摩尔折射率: 95.9896 cm^3
• 极化性: 38.84719 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3