(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 791550
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1c(onc1C)C)N(C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-10-14(11(2)23-16-10)9-19-13-6-5-12(15(19)20)7-18(8-13)24(21,22)17(3)4/h12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: BCJYMXCGXVVBCZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,N-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9190239
• LogD (pH = 7.4): -0.9189805
• Log P: -0.9189799
• 摩尔折射率: 89.7689 cm^3
• 极化性: 34.958515 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.05
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2