1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 435295
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)CCc2ncccc2)[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)CCc1ccccn1
• InChI: InChI=1S/C22H26FN3O/c23-19-7-4-17(5-8-19)13-25-14-18-6-10-21(16-25)26(15-18)22(27)11-9-20-3-1-2-12-24-20/h1-5,7-8,12,18,21H,6,9-11,13-16H2/t18-,21+/m0/s1
• InChIKey: HJGASHBCXHFULZ-GHTZIAJQSA-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-2-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-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(2-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): 0.27863196
• LogD (pH = 7.4): 2.0627923
• Log P: 2.6365967
• 摩尔折射率: 103.702 cm^3
• 极化性: 40.203686 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