7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine

• ChemBase编号: 622215
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: n1(c(ncc1)c1ccc(cc1)F)CC12N(CCC1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1nccn1CC12CCCN2CCC1
• InChI: InChI=1S/C17H20FN3/c18-15-5-3-14(4-6-15)16-19-9-12-20(16)13-17-7-1-10-21(17)11-2-8-17/h3-6,9,12H,1-2,7-8,10-11,13H2
• InChIKey: KQQMYADZRMIBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine
• IUPAC传统名: 7a-{[2-(4-fluorophenyl)imidazol-1-yl]methyl}-hexahydropyrrolizine
• 别名: 7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}hexahydro-1H-pyrrolizine

理论计算性质

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.83279634
• LogD (pH = 7.4): 0.20063995
• Log P: 3.0596993
• 摩尔折射率: 91.8884 cm^3
• 极化性: 31.774729 Å^3
• 极化表面积: 21.06 Å^2