1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one

• ChemBase编号: 505989
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C15H19N5OS/c1-10-16-17-13-5-6-14(18-20(10)13)22-9-15(21)19-8-11-3-2-4-12(19)7-11/h5-6,11-12H,2-4,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: QKTUKZOSBZYKAF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethanone
• 别名: 6-({2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}thio)-3-methyl[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.752493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0912616
• LogD (pH = 7.4): 1.0914586
• Log P: 1.0914611
• 摩尔折射率: 98.5039 cm^3
• 极化性: 32.694923 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.72
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3