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

• ChemBase编号: 630182
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(n(ccn1)CC)CN1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1nccn1CC)F
• InChI: InChI=1S/C22H31FN4O/c1-3-27-12-9-24-21(27)15-26-11-8-22(17-26)7-4-10-25(16-22)14-18-13-19(28-2)5-6-20(18)23/h5-6,9,12-13H,3-4,7-8,10-11,14-17H2,1-2H3
• InChIKey: LSCXFKDRHYVWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84965885
• LogD (pH = 7.4): 1.6183555
• Log P: 2.7071092
• 摩尔折射率: 110.6016 cm^3
• 极化性: 42.512135 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.25
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4