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

• ChemBase编号: 474560
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-4-8-19-9-7-17-16(19)13-20-10-14-5-6-15(20)12-21(11-14)24(22,23)18(2)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JPTGCUUNDMEJFS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1-propyl-1H-imidazol-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): -0.70532656
• LogD (pH = 7.4): 0.06658019
• Log P: 0.10278203
• 摩尔折射率: 95.3636 cm^3
• 极化性: 37.923496 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4