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

• ChemBase编号: 748976
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C21H27FN4O/c22-19-6-3-17(4-7-19)12-25-13-18-5-8-20(15-25)26(14-18)21(27)2-1-10-24-11-9-23-16-24/h3-4,6-7,9,11,16,18,20H,1-2,5,8,10,12-15H2/t18-,20+/m0/s1
• InChIKey: SGBMGSNUNQFINW-AZUAARDMSA-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]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[4-(1H-imidazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 103.7646 cm^3
• 极化性: 39.76663 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0209968
• LogD (pH = 7.4): 1.210274
• Log P: 2.0068994

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.66