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

• ChemBase编号: 443151
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CSc1nncn1C
• InChI: InChI=1S/C17H27N5O2S/c1-20-12-18-19-17(20)25-11-16(23)22-9-13-2-3-15(22)10-21(8-13)14-4-6-24-7-5-14/h12-15H,2-11H2,1H3/t13-,15+/m0/s1
• InChIKey: WYPPZHLSAWBZFB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.690544
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.619954
• LogD (pH = 7.4): -2.0617936
• Log P: -0.3840819
• 摩尔折射率: 100.5527 cm^3
• 极化性: 38.15499 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4