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

• ChemBase编号: 722569
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-19-6-2-1-5-17(19)9-11-21(27)26-14-16-8-10-18(26)15-25(13-16)22(28)20-7-3-4-12-24-20/h1-7,12,16,18H,8-11,13-15H2/t16-,18+/m0/s1
• InChIKey: BWYHRVWYSMKWAB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-fluorophenyl)propanoyl]-3-(2-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): 2.5051107
• LogD (pH = 7.4): 2.5051265
• Log P: 2.5051267
• 摩尔折射率: 104.0829 cm^3
• 极化性: 39.702286 Å^3
• 极化表面积: 53.51 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: 1.93
• LOG S: -3.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4