(1R,5R)-N,N-dimethyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 792767
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc4n(c3)cc(cc4)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-14-4-7-18-19-16(12-22(18)8-14)11-21-9-15-5-6-17(21)13-23(10-15)26(24,25)20(2)3/h4,7-8,12,15,17H,5-6,9-11,13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: JEDOLCHRVZPHDS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-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): -0.79260784
• LogD (pH = 7.4): 0.34033337
• Log P: 0.4262761
• 摩尔折射率: 103.3099 cm^3
• 极化性: 40.37658 Å^3
• 极化表面积: 61.16 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.54
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2