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

• ChemBase编号: 530449
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2N3O2/c23-17-5-2-15(10-18(17)24)11-26-8-1-6-22(12-26)7-9-27(13-22)21(28)19-20(16-3-4-16)29-14-25-19/h2,5,10,14,16H,1,3-4,6-9,11-13H2
• InChIKey: ILPIETSFYISEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-7-(3,4-difluorobenzyl)-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): 0.80844414
• LogD (pH = 7.4): 2.437332
• Log P: 2.77997
• 摩尔折射率: 105.4373 cm^3
• 极化性: 39.5079 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4