1,3-dimethyl-5-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 854269
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H22N4O4S/c1-18-12-5-4-11(16(18)22)9-21(10-12)26(24,25)13-6-7-14-15(8-13)20(3)17(23)19(14)2/h6-8,11-12H,4-5,9-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: NVLDKMPCVBWOIK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046460718
• LogD (pH = 7.4): 0.0464608
• Log P: 0.0464608
• 摩尔折射率: 95.7226 cm^3
• 极化性: 37.297222 Å^3
• 极化表面积: 81.24 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: 1.01
• LOG S: -2.82
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 1