7-[(4-fluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 353255
• 分子式: C22H28FN3
• 平均质量: 353.4762232
• 单一同位素质量: 353.22672613
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H28FN3/c1-18-4-2-5-21(24-18)15-26-13-11-22(17-26)10-3-12-25(16-22)14-19-6-8-20(23)9-7-19/h2,4-9H,3,10-17H2,1H3
• InChIKey: LVYZYLAENKTGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94507
• LogD (pH = 7.4): 1.7278491
• Log P: 3.3247695
• 摩尔折射率: 104.1237 cm^3
• 极化性: 40.451843 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4