5-methyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 631210
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1[nH]nc2c1CN(C)CC2
• InChI: InChI=1S/C16H26N6O/c1-19-4-3-14-13(11-19)15(18-17-14)16(23)22-8-7-21-6-5-20(2)9-12(21)10-22/h12H,3-11H2,1-2H3,(H,17,18)
• InChIKey: LCMFLCLIENVMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-methyl-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 2-methyl-8-[(5-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.375229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5466495
• LogD (pH = 7.4): -1.4662805
• Log P: -0.92603743
• 摩尔折射率: 91.5396 cm^3
• 极化性: 34.39315 Å^3
• 极化表面积: 58.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.96
• 极化表面积: 58.71 Å^2