N-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 318111
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c2c(nc(c1N1CC(CNC(=O)C)CCC1)N1CCCC1)non2
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C16H23N7O2/c1-11(24)17-9-12-5-4-8-23(10-12)16-15(22-6-2-3-7-22)18-13-14(19-16)21-25-20-13/h12H,2-10H2,1H3,(H,17,24)
• InChIKey: RLXWABGMKAZLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4775715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8809148
• LogD (pH = 7.4): 0.88091487
• Log P: 0.88091487
• 摩尔折射率: 97.5366 cm^3
• 极化性: 34.091568 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.21
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4