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

• ChemBase编号: 728518
• 分子式: C17H25FN2O2S
• 平均质量: 340.4560032
• 单一同位素质量: 340.16207727
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1cc(c(cc1)C)F
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H25FN2O2S/c1-3-8-19-10-14-5-6-15(19)12-20(11-14)23(21,22)16-7-4-13(2)17(18)9-16/h4,7,9,14-15H,3,5-6,8,10-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OEZOFGJUMYPOJA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-fluoro-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-fluoro-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-fluoro-4-methylphenyl)sulfonyl]-6-propyl-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): 0.49327525
• LogD (pH = 7.4): 2.25948
• Log P: 2.979288
• 摩尔折射率: 90.411 cm^3
• 极化性: 35.527077 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3