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

• ChemBase编号: 755253
• 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)c1cc(c(cc1)C)F
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C15H21FN2O2S/c1-11-3-6-14(7-15(11)16)21(19,20)18-9-12-4-5-13(18)10-17(2)8-12/h3,6-7,12-13H,4-5,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ZDPGYKSGEJCOQW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-fluoro-4-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): -0.095984355
• LogD (pH = 7.4): 1.6136131
• Log P: 2.0999577
• 摩尔折射率: 81.1384 cm^3
• 极化性: 31.859215 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: 3.14
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1