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

• ChemBase编号: 746476
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-2-3-10-25-15-20(24)23-13-17-6-9-19(23)14-22(12-17)11-16-4-7-18(21)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3/t17-,19+/m0/s1
• InChIKey: JXWTWIVZMJJCLV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.777534
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4586313
• LogD (pH = 7.4): 2.2124398
• Log P: 2.851222
• 摩尔折射率: 97.2868 cm^3
• 极化性: 37.7332 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7