(1R,5R)-N,N-dimethyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 453202
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3noc(c3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-4-5-14-8-15(17-24-14)16(21)20-10-12-6-7-13(20)11-19(9-12)25(22,23)18(2)3/h8,12-13H,4-7,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HPQAOQGSZURCQZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-propyl-3-isoxazolyl)carbonyl]-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): 0.3187216
• LogD (pH = 7.4): 0.31872293
• Log P: 0.31872296
• 摩尔折射率: 94.5863 cm^3
• 极化性: 36.66723 Å^3
• 极化表面积: 86.96 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: -1.24
• LOG S: -2.15
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3