(1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 756141
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-4-5-6-17-18-9-15(19-17)12-21-10-14-7-8-16(21)13-22(11-14)25(23,24)20(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: OPPOMJUWHBWNSM-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.286492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5213111
• LogD (pH = 7.4): 0.61309594
• Log P: 0.720819
• 摩尔折射率: 99.6147 cm^3
• 极化性: 39.76292 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -1.98
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5