1-[(1S,5R)-6-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 490937
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-10-15(11(2)17(4)16-10)23(21,22)19-8-13-5-6-14(19)9-18(7-13)12(3)20/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: LEXWWLKCVCDVJT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(trimethylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5706126
• LogD (pH = 7.4): -0.57048136
• Log P: -0.5704797
• 摩尔折射率: 98.7966 cm^3
• 极化性: 34.11397 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.48
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1