7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 336792
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H24F2N4O/c1-14-16(10-23-24-14)19(27)26-9-7-20(13-26)6-3-8-25(12-20)11-15-4-2-5-17(21)18(15)22/h2,4-5,10H,3,6-9,11-13H2,1H3,(H,23,24)
• InChIKey: FQMSLQYMOYXZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75

JChem

• 摩尔折射率: 101.0357 cm^3
• 极化性: 37.347393 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.731211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4208576
• LogD (pH = 7.4): 1.9893093
• Log P: 2.2644517