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

• ChemBase编号: 505059
• 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(Cc4cc(OC)ccc4)CCC3)CC2)c(nc(o1)CC)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C23H31N3O3/c1-4-20-24-17(2)21(29-20)22(27)26-12-10-23(16-26)9-6-11-25(15-23)14-18-7-5-8-19(13-18)28-3/h5,7-8,13H,4,6,9-12,14-16H2,1-3H3
• InChIKey: BQBKFMXYUTUOFK-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-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(3-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): -0.638131
• LogD (pH = 7.4): 1.1196539
• Log P: 2.2026856
• 摩尔折射率: 113.0332 cm^3
• 极化性: 43.275654 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: 2.59
• LOG S: -4.21
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3