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

• ChemBase编号: 853199
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ncoc1C1CC1)F
• InChI: InChI=1S/C23H28FN3O3/c1-29-18-5-6-19(24)17(11-18)12-26-9-2-7-23(13-26)8-10-27(14-23)22(28)20-21(16-3-4-16)30-15-25-20/h5-6,11,15-16H,2-4,7-10,12-14H2,1H3
• InChIKey: ISFFNYAWFDTWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3856766
• LogD (pH = 7.4): 2.0626106
• Log P: 2.4795966
• 摩尔折射率: 111.6841 cm^3
• 极化性: 42.323345 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.68
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4