2-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 837461
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21F2N3O2/c22-16-6-5-15(18(23)10-16)9-20(27)26-12-14-4-7-17(26)13-25(11-14)21(28)19-3-1-2-8-24-19/h1-3,5-6,8,10,14,17H,4,7,9,11-13H2/t14-,17+/m0/s1
• InChIKey: HRRSGYJZQGRTLZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,4-difluorophenyl)acetyl]-3-(pyridin-2-ylcarbonyl)-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): 2.2032442
• LogD (pH = 7.4): 2.2032597
• Log P: 2.20326
• 摩尔折射率: 99.6983 cm^3
• 极化性: 37.591312 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: 1.51
• LOG S: -3.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3