2-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 424952
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N2CC3(CN(CCC3)C)CCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C23H31N3O3/c1-17-6-7-18(2)21(12-17)28-14-19-13-20(24-29-19)22(27)26-11-5-9-23(16-26)8-4-10-25(3)15-23/h6-7,12-13H,4-5,8-11,14-16H2,1-3H3
• InChIKey: MRVZBRXRXXKZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45655596
• LogD (pH = 7.4): 2.1405573
• Log P: 3.5276308
• 摩尔折射率: 114.4181 cm^3
• 极化性: 43.279785 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4