1-[(1S,5R)-6-(5-fluoro-2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 366932
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C16H21FN2O3S/c1-11-3-5-14(17)7-16(11)23(21,22)19-9-13-4-6-15(19)10-18(8-13)12(2)20/h3,5,7,13,15H,4,6,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZYHXBBHDPBOGEA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(5-fluoro-2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-fluoro-2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(5-fluoro-2-methylphenyl)sulfonyl]-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): 1.326852
• LogD (pH = 7.4): 1.3268521
• Log P: 1.3268521
• 摩尔折射率: 85.4096 cm^3
• 极化性: 33.437664 Å^3
• 极化表面积: 57.69 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: 2.54
• LOG S: -3.85
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1