(1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 783439
• 分子式: C16H23ClFN3O2S
• 平均质量: 375.8891232
• 单一同位素质量: 375.11835389
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)Cl)N(C)C
• Canonical SMILES: Fc1ccc(cc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23ClFN3O2S/c1-19(2)24(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-16(18)15(17)7-12/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZVDNOBCXPPETEF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3-chloro-4-fluorobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77086943
• LogD (pH = 7.4): 1.7426538
• Log P: 1.7918258
• 摩尔折射率: 93.9337 cm^3
• 极化性: 37.269028 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2