7-[(3,4-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 667191
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H23F2N3O2/c1-14-18(23-13-27-14)19(26)25-8-6-20(12-25)5-2-7-24(11-20)10-15-3-4-16(21)17(22)9-15/h3-4,9,13H,2,5-8,10-12H2,1H3
• InChIKey: BKTKHNNCSCQNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3814206
• LogD (pH = 7.4): 2.011711
• Log P: 2.3562005
• 摩尔折射率: 98.2439 cm^3
• 极化性: 36.565598 Å^3
• 极化表面积: 49.58 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: 2.09
• LOG S: -3.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3