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

• ChemBase编号: 646585
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(nc(o1)CC)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C18H27N3O4/c1-4-14-19-13(2)15(25-14)16(22)21-9-7-18(12-21)6-5-8-20(17(18)23)10-11-24-3/h4-12H2,1-3H3
• InChIKey: RMKDBQKZAXYZNE-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-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0069659315
• LogD (pH = 7.4): -0.006964982
• Log P: -0.00696497
• 摩尔折射率: 92.8322 cm^3
• 极化性: 35.303516 Å^3
• 极化表面积: 75.88 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: -0.91
• LOG S: -2.28
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5