(3S)-1,3-dimethyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one

• ChemBase编号: 591177
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)C)C)NCc1sccc1)non2
• Canonical SMILES: CN1CCN([C@H](C1=O)C)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C15H17N7O2S/c1-9-15(23)21(2)5-6-22(9)14-13(16-8-10-4-3-7-25-10)17-11-12(18-14)20-24-19-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17,19)/t9-/m0/s1
• InChIKey: SBFWKZHZWOZHPK-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.14289
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4606564
• LogD (pH = 7.4): 1.4606564
• Log P: 1.4606564
• 摩尔折射率: 97.9436 cm^3
• 极化性: 33.915855 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: 3.29
• LOG S: -3.02
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4