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

• ChemBase编号: 738508
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)CCc2cc(F)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H27FN4O/c1-15-20(24-14-23-15)13-25-10-17-5-7-19(12-25)26(11-17)21(27)8-6-16-3-2-4-18(22)9-16/h2-4,9,14,17,19H,5-8,10-13H2,1H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: CFBOGLQZYZSUPN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-fluorophenyl)propanoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33639982
• LogD (pH = 7.4): 1.4359239
• Log P: 1.9132544
• 摩尔折射率: 103.7065 cm^3
• 极化性: 39.69172 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5