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

• ChemBase编号: 659740
• 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(Cc4c(c(F)ccc4)F)CCC3)CC2)ncoc1C
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H23F2N3O2/c1-14-18(23-13-27-14)19(26)25-9-7-20(12-25)6-3-8-24(11-20)10-15-4-2-5-16(21)17(15)22/h2,4-5,13H,3,6-12H2,1H3
• InChIKey: ADZQRBVQJJIHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-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): 0.55327445
• LogD (pH = 7.4): 2.1002686
• Log P: 2.3562005
• 摩尔折射率: 98.2439 cm^3
• 极化性: 36.565456 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: -2.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3