1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 678133
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)CCc2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C22H26FN3O/c23-20-5-1-18(2-6-20)13-25-14-19-3-7-21(16-25)26(15-19)22(27)8-4-17-9-11-24-12-10-17/h1-2,5-6,9-12,19,21H,3-4,7-8,13-16H2/t19-,21+/m0/s1
• InChIKey: QOTNHJDDTNLBOA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(4-pyridinyl)propanoyl]-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): 0.33430976
• LogD (pH = 7.4): 2.1877503
• Log P: 2.7626805
• 摩尔折射率: 104.1258 cm^3
• 极化性: 40.203053 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5