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

• ChemBase编号: 722001
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: C[C@H]1C(=O)N(C)CCN1c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H21N7O2/c1-9-15(23)21(2)7-8-22(9)14-13(16-10-5-3-4-6-10)17-11-12(18-14)20-24-19-11/h9-10H,3-8H2,1-2H3,(H,16,17,19)/t9-/m0/s1
• InChIKey: OMDHWWANHLRNHS-VIFPVBQESA-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]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.477926
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1780038
• LogD (pH = 7.4): 1.1780038
• Log P: 1.1780038
• 摩尔折射率: 92.8543 cm^3
• 极化性: 32.265587 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.5
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3