4,6-dimethyl-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 436315
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C12C(=O)N(CCN1CCN(c1c(c(cc(n1)C)C)C#N)C2)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN2C(C1)C(=O)N(CC2)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-8-12(2)18-15(13(11)9-17)21-7-6-20-5-4-19(3)16(22)14(20)10-21/h8,14H,4-7,10H2,1-3H3
• InChIKey: KHKDISTUUDNNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.768293
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84693366
• LogD (pH = 7.4): 0.96322554
• Log P: 0.9649063
• 摩尔折射率: 85.5241 cm^3
• 极化性: 31.949915 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 1