7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 848989
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(c(F)ccc4)F)CCC3)CC2)ncoc1C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H21F2N3O3/c1-13-17(23-12-28-13)18(26)25-9-7-20(11-25)6-3-8-24(19(20)27)10-14-4-2-5-15(21)16(14)22/h2,4-5,12H,3,6-11H2,1H3
• InChIKey: LLOHWHMIWGENGS-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]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7603271
• LogD (pH = 7.4): 1.7603273
• Log P: 1.7603273
• 摩尔折射率: 98.0752 cm^3
• 极化性: 36.34085 Å^3
• 极化表面积: 66.65 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: 0.91
• LOG S: -3.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3