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

• ChemBase编号: 465716
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C(=O)CN2CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H28FN3O/c21-18-6-3-16(4-7-18)11-23-12-17-5-8-19(14-23)24(13-17)20(25)15-22-9-1-2-10-22/h3-4,6-7,17,19H,1-2,5,8-15H2/t17-,19+/m0/s1
• InChIKey: AJKGOOULNCJMCZ-PKOBYXMFSA-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1-pyrrolidinylacetyl)-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): -2.3746066
• LogD (pH = 7.4): 0.9650674
• Log P: 1.9987406
• 摩尔折射率: 97.9298 cm^3
• 极化性: 37.83344 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4