(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 607071
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O/c1-2-20-11-18(9-10-24-20)22(27)26-14-17-5-8-21(26)15-25(13-17)12-16-3-6-19(23)7-4-16/h3-4,6-7,9-11,17,21H,2,5,8,12-15H2,1H3/t17-,21+/m0/s1
• InChIKey: NYGIBVOZWPKASE-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0313429
• LogD (pH = 7.4): 2.72827
• Log P: 3.1698525
• 摩尔折射率: 104.6918 cm^3
• 极化性: 39.912212 Å^3
• 极化表面积: 36.44 Å^2