(1S,5R)-3-[(2-chloro-5-fluorophenyl)methanesulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 343817
• 分子式: C15H18ClFN2O3S
• 平均质量: 360.8314232
• 单一同位素质量: 360.07106935
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)Cc1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)Cl
• InChI: InChI=1S/C15H18ClFN2O3S/c1-18-13-4-2-10(15(18)20)7-19(8-13)23(21,22)9-11-6-12(17)3-5-14(11)16/h3,5-6,10,13H,2,4,7-9H2,1H3/t10-,13+/m0/s1
• InChIKey: DXZRHSQBCPAWQX-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methanesulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methanesulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-chloro-5-fluorobenzyl)sulfonyl]-6-methyl-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): 1.2931812
• LogD (pH = 7.4): 1.2931813
• Log P: 1.2931813
• 摩尔折射率: 85.1626 cm^3
• 极化性: 33.655647 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.47
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2