2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 658486
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1CC)F
• InChI: InChI=1S/C22H29FN4O2/c1-3-26-12-9-24-20(26)15-25-11-8-22(16-25)7-4-10-27(21(22)28)14-17-13-18(29-2)5-6-19(17)23/h5-6,9,12-13H,3-4,7-8,10-11,14-16H2,1-2H3
• InChIKey: HAZXGSRKGXRAOD-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]decan-6-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27314395
• LogD (pH = 7.4): 1.4007099
• Log P: 2.1112359
• 摩尔折射率: 110.4329 cm^3
• 极化性: 42.216076 Å^3
• 极化表面积: 50.6 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: 2.17
• LOG S: -2.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4