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

• ChemBase编号: 817201
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O2/c1-3-19-24-16(2)20(28-19)21(27)26-12-10-22(15-26)9-4-11-25(14-22)13-17-5-7-18(23)8-6-17/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: CRMWOBTVDFGYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-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): -0.08132317
• LogD (pH = 7.4): 1.691805
• Log P: 2.503059
• 摩尔折射率: 106.7864 cm^3
• 极化性: 40.43005 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: 2.81
• LOG S: -4.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3