N-(3-chloro-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide

• ChemBase编号: 455913
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1c(cc(NC(=O)C)cc1)Cl)C2)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11(23)19-12-3-4-13(14(18)9-12)16(24)22-8-7-21-6-5-20(2)17(25)15(21)10-22/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,23)
• InChIKey: ZSCGSMBXPZPTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(3-chloro-4-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide
• 别名: N-{3-chloro-4-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.543533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04621071
• LogD (pH = 7.4): 0.117941126
• Log P: 0.11893704
• 摩尔折射率: 96.1242 cm^3
• 极化性: 36.018932 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2