(3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 559739
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C16H23N7O2/c1-3-22-8-9-23(10(2)16(22)24)15-14(17-11-6-4-5-7-11)18-12-13(19-15)21-25-20-12/h10-11H,3-9H2,1-2H3,(H,17,18,20)/t10-/m0/s1
• InChIKey: DVKCROKHTMIROA-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S*)-4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.477732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5348117
• LogD (pH = 7.4): 1.5348117
• Log P: 1.5348117
• 摩尔折射率: 97.6029 cm^3
• 极化性: 34.09167 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: 4.42
• LOG S: -3.08
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3