1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 792687
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CSc1nncn1C
• InChI: InChI=1S/C17H27N5OS/c1-20-12-18-19-17(20)24-11-16(23)22-9-14-5-6-15(10-22)21(8-14)7-13-3-2-4-13/h12-15H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: ZSYHXJBYAPVMJK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.721952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3119102
• LogD (pH = 7.4): -0.7099719
• Log P: 0.8798779
• 摩尔折射率: 98.6202 cm^3
• 极化性: 37.44048 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5