(1S,5R)-N-benzyl-N,6-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 831232
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)N(Cc1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H23N3O3S/c1-17(10-13-6-4-3-5-7-13)23(21,22)19-11-14-8-9-15(12-19)18(2)16(14)20/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OGXHBTSYFHZNNM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3855424
• LogD (pH = 7.4): 0.3855432
• Log P: 0.3855432
• 摩尔折射率: 88.5857 cm^3
• 极化性: 35.34995 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2