7-[(2-fluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690023
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c1-16-23-11-17(12-24-16)13-25-10-8-21(15-25)7-4-9-26(20(21)27)14-18-5-2-3-6-19(18)22/h2-3,5-6,11-12H,4,7-10,13-15H2,1H3
• InChIKey: CSQNGVSPFGPHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-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): -0.63306355
• LogD (pH = 7.4): 1.1310482
• Log P: 2.3647118
• 摩尔折射率: 103.3313 cm^3
• 极化性: 39.243416 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4