1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 458161
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN2O2/c1-11-7-14(4-6-16(11)18)17(22)20-9-13-3-5-15(20)10-19(8-13)12(2)21/h4,6-7,13,15H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WJYWEHWRNSIDBW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(4-fluoro-3-methylbenzoyl)-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): 1.5714612
• LogD (pH = 7.4): 1.5714617
• Log P: 1.5714617
• 摩尔折射率: 82.3301 cm^3
• 极化性: 30.947514 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1