(1R,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 521952
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1ccc(F)cc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-23-9-8-19-10-15-4-7-17(19)12-20(11-15)24(21,22)13-14-2-5-16(18)6-3-14/h2-3,5-6,15,17H,4,7-13H2,1H3/t15-,17-/m1/s1
• InChIKey: OGFRLEKJDAAIMW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-fluorobenzyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8875914
• LogD (pH = 7.4): 0.8200797
• Log P: 1.3016971
• 摩尔折射率: 91.7281 cm^3
• 极化性: 36.35603 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.1
• LOG S: -2.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5