(1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 794129
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22FN3O3/c1-28-19-8-6-15(10-17(19)22)20(26)25-12-14-5-7-16(25)13-24(11-14)21(27)18-4-2-3-9-23-18/h2-4,6,8-10,14,16H,5,7,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: CDJPBMJSZCGOOA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-4-methoxybenzoyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9227057
• LogD (pH = 7.4): 1.9227211
• Log P: 1.9227213
• 摩尔折射率: 101.8937 cm^3
• 极化性: 38.3646 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3