3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 787658
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)c(=O)[nH]c(cc1)c1ccncc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1ccc([nH]c1=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-22-8-9-23-10-11-24(13-15(23)12-22)19(26)16-2-3-17(21-18(16)25)14-4-6-20-7-5-14/h2-7,15H,8-13H2,1H3,(H,21,25)
• InChIKey: XSHRUKNQQLGORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-6-(pyridin-4-yl)-1H-pyridin-2-one
• 别名: 5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-2,4'-bipyridin-6(1H)-one

理论计算性质

JChem

• Acid pKa: 10.100541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4348636
• LogD (pH = 7.4): -1.5500315
• Log P: -0.9212471
• 摩尔折射率: 101.0318 cm^3
• 极化性: 38.08469 Å^3
• 极化表面积: 68.78 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: -0.01
• LOG S: -3.07
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2