(1S,5R)-3-(2,4-difluorobenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 675634
• 分子式: C16H20F2N2O3S
• 平均质量: 358.4034064
• 单一同位素质量: 358.11626995
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1c(cc(cc1)F)F
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C16H20F2N2O3S/c1-2-7-20-13-5-3-11(16(20)21)9-19(10-13)24(22,23)15-6-4-12(17)8-14(15)18/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3/t11-,13+/m0/s1
• InChIKey: PPQAPBSGRWEUHM-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,4-difluorobenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,4-difluorobenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,4-difluorophenyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9490324
• LogD (pH = 7.4): 1.9490327
• Log P: 1.9490327
• 摩尔折射率: 85.2594 cm^3
• 极化性: 33.2782 Å^3
• 极化表面积: 57.69 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: 2.55
• LOG S: -3.99
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3