7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 620201
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(CN2CC3(CN(Cc4ncc[nH]4)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1ncc[nH]1)F
• InChI: InChI=1S/C20H27FN4O/c1-26-17-3-4-18(21)16(11-17)12-24-9-2-5-20(14-24)6-10-25(15-20)13-19-22-7-8-23-19/h3-4,7-8,11H,2,5-6,9-10,12-15H2,1H3,(H,22,23)
• InChIKey: QSEKNTBFUUHULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 12.618506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3464468
• LogD (pH = 7.4): 1.0846616
• Log P: 2.126625
• 摩尔折射率: 100.9563 cm^3
• 极化性: 38.912567 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.15
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4