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

• ChemBase编号: 587065
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c22-19-6-2-1-4-16(19)10-20(26)25-13-15-7-8-18(25)14-24(12-15)21(27)17-5-3-9-23-11-17/h1-6,9,11,15,18H,7-8,10,12-14H2/t15-,18+/m0/s1
• InChIKey: YQVHUKURZIXQSB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-fluorophenyl)acetyl]-3-(3-pyridinylcarbonyl)-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): 1.669769
• LogD (pH = 7.4): 1.6746451
• Log P: 1.6747077
• 摩尔折射率: 99.8539 cm^3
• 极化性: 37.860703 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3