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

• ChemBase编号: 753160
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c17-14-4-1-12(2-5-14)7-18-8-13-3-6-15(10-18)19(9-13)16(21)11-20/h1-2,4-5,13,15,20H,3,6-11H2/t13-,15+/m0/s1
• InChIKey: GUVLRMIHNIASKY-DZGCQCFKSA-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-hydroxyethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-hydroxyethanone
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.631241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5083942
• LogD (pH = 7.4): 0.24541385
• Log P: 0.8841965
• 摩尔折射率: 78.662 cm^3
• 极化性: 30.31518 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.16
• LOG S: -2.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3