1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 553597
• 分子式: C17H23FN2OS
• 平均质量: 322.4407232
• 单一同位素质量: 322.15151259
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2OS/c1-22-12-17(21)20-10-14-4-7-16(20)11-19(9-14)8-13-2-5-15(18)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QLECXBFMWYBPKG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(methylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09743881
• LogD (pH = 7.4): 1.8131053
• Log P: 2.3150191
• 摩尔折射率: 89.44 cm^3
• 极化性: 34.577778 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4