(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 418851
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3noc4c3CCCC4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-19(2)26(23,24)20-9-12-7-8-13(11-20)21(10-12)17(22)16-14-5-3-4-6-15(14)25-18-16/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: JFECFPZKIVPNIF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 0.36841708
• LogD (pH = 7.4): 0.36841843
• Log P: 0.36841846
• 摩尔折射率: 97.8253 cm^3
• 极化性: 37.709373 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: -1.08
• LOG S: -2.38
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 1