8-(dimethyl-1,3-oxazole-4-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 448751
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C16H23N3O3/c1-4-18-10-16(9-13(18)20)5-7-19(8-6-16)15(21)14-11(2)22-12(3)17-14/h4-10H2,1-3H3
• InChIKey: YPSJTLWQTNEDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-oxazole-4-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(dimethyl-1,3-oxazole-4-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28161174
• LogD (pH = 7.4): -0.28161135
• Log P: -0.28161135
• 摩尔折射率: 82.1673 cm^3
• 极化性: 30.912304 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2