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

• ChemBase编号: 559634
• 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)Cc3c(ccc(c3)F)C)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-5-7-18(23)10-17(15)11-21(27)26-13-16-6-8-19(26)14-25(12-16)22(28)20-4-2-3-9-24-20/h2-5,7,9-10,16,19H,6,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: KOMFWZPSVLCURD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-fluoro-2-methylphenyl)acetyl]-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): 2.5739636
• LogD (pH = 7.4): 2.5739791
• Log P: 2.5739794
• 摩尔折射率: 104.5231 cm^3
• 极化性: 39.625874 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: 1.88
• LOG S: -3.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3