7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 346260
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-14-11-22-17(23-14)18(26)25-10-8-20(13-25)7-4-9-24(19(20)27)12-15-5-2-3-6-16(15)21/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,22,23)
• InChIKey: ZUTHBRSQUMSZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.241802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4789621
• LogD (pH = 7.4): 1.4806844
• Log P: 1.4807674
• 摩尔折射率: 99.3952 cm^3
• 极化性: 37.379246 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3