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

• ChemBase编号: 783240
• 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)c2n(ccn2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1nccn1C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-23-12-9-22-17(23)18(26)25-11-8-20(14-25)7-4-10-24(19(20)27)13-15-5-2-3-6-16(15)21/h2-3,5-6,9,12H,4,7-8,10-11,13-14H2,1H3
• InChIKey: XVKMSIBGFKUAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5714306
• LogD (pH = 7.4): 1.5730525
• Log P: 1.5730733
• 摩尔折射率: 99.7004 cm^3
• 极化性: 37.37455 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -3.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3