1-[(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 627588
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)NCc1sccc1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H23N7O2S/c27-15-6-2-7-25(15)11-13-4-1-8-26(12-13)19-18(20-10-14-5-3-9-29-14)21-16-17(22-19)24-28-23-16/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,20,21,23)
• InChIKey: HLSXJRAFYNHZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.20969
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.927885
• LogD (pH = 7.4): 1.9278852
• Log P: 1.9278852
• 摩尔折射率: 115.0553 cm^3
• 极化性: 40.507294 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.33
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6