(1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 619164
• 分子式: C15H21FN2O2S
• 平均质量: 312.4028432
• 单一同位素质量: 312.13077714
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(cc(cc1)F)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H21FN2O2S/c1-11-7-13(16)4-6-15(11)21(19,20)18-9-12-3-5-14(18)10-17(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VICDVAKKXFMTFM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-fluoro-2-methylphenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06822059
• LogD (pH = 7.4): 1.7219537
• Log P: 2.0999577
• 摩尔折射率: 81.1384 cm^3
• 极化性: 31.858686 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1