N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 457343
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C15H25N5O3S/c1-17(2)15(21)11-19-7-12-4-5-13(9-19)20(8-12)24(22,23)14-6-16-18(3)10-14/h6,10,12-13H,4-5,7-9,11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: DZTJACSVGBMSHX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(1-methylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.095421
• LogD (pH = 7.4): -1.0672705
• Log P: -1.0099127
• 摩尔折射率: 102.4844 cm^3
• 极化性: 35.7941 Å^3
• 极化表面积: 78.75 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: 0.0
• LOG S: -3.1
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3