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

• ChemBase编号: 642101
• 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(c(nc2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(n1C)C)F
• InChI: InChI=1S/C22H29FN4O2/c1-16-24-12-18(25(16)2)14-26-10-8-22(15-26)7-4-9-27(21(22)28)13-17-11-19(29-3)5-6-20(17)23/h5-6,11-12H,4,7-10,13-15H2,1-3H3
• InChIKey: JTSOFOPQPUJUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-dimethylimidazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-5-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): -1.6660454
• LogD (pH = 7.4): 0.26694155
• Log P: 1.7243273
• 摩尔折射率: 110.6755 cm^3
• 极化性: 42.139713 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4