3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 679239
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c12c(nc(s1)N)CCN(CC1(C(=O)N(CCC1)CCOC)O)C2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C15H24N4O3S/c1-22-8-7-19-5-2-4-15(21,13(19)20)10-18-6-3-11-12(9-18)23-14(16)17-11/h21H,2-10H2,1H3,(H2,16,17)
• InChIKey: VNJSZFYZBFRFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9951572
• LogD (pH = 7.4): -1.2219568
• Log P: -0.29406226
• 摩尔折射率: 88.7857 cm^3
• 极化性: 33.93004 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.69
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5