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

• ChemBase编号: 562768
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1c(c3n(ccn3)C)cccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-21-8-7-20-17(21)14-5-3-4-6-15(14)18(25)24-12-11-23-10-9-22(2)19(26)16(23)13-24/h3-8,16H,9-13H2,1-2H3
• InChIKey: OVFHEKLFTKTSNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.712818
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19000351
• LogD (pH = 7.4): 0.3915811
• Log P: 0.4071583
• 摩尔折射率: 109.4095 cm^3
• 极化性: 38.01808 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2