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

• ChemBase编号: 704288
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N5O2S/c1-16(2)22(20,21)19-9-12-4-5-13(10-19)18(8-12)11-14-15-6-7-17(14)3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: FHTIKFJDVHRZCK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(1-methyl-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-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1-methyl-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): -1.5782913
• LogD (pH = 7.4): -0.8126849
• Log P: -0.7765483
• 摩尔折射率: 86.091 cm^3
• 极化性: 34.252357 Å^3
• 极化表面积: 61.68 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: -0.78
• LOG S: -1.22
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2