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

• ChemBase编号: 580390
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)CN2C(=O)CCCC2)[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)CN1CCCCC1=O
• InChI: InChI=1S/C21H28FN3O2/c22-18-7-4-16(5-8-18)11-23-12-17-6-9-19(14-23)25(13-17)21(27)15-24-10-2-1-3-20(24)26/h4-5,7-8,17,19H,1-3,6,9-15H2/t17-,19+/m0/s1
• InChIKey: WYNZIOJDMDXWGB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.429342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79683656
• LogD (pH = 7.4): 0.93657017
• Log P: 1.4914091
• 摩尔折射率: 102.1563 cm^3
• 极化性: 39.378326 Å^3
• 极化表面积: 43.86 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: 2.05
• LOG S: -3.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4