11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 828935
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-15-19-14(2)16(24-15)17(23)22-10-6-9-21(4)18(13-22)7-11-20(3)12-8-18/h5-13H2,1-4H3
• InChIKey: SZXKMFDNVBZDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3602257
• LogD (pH = 7.4): -1.7665368
• Log P: -0.054244343
• 摩尔折射率: 95.432 cm^3
• 极化性: 36.38147 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.16
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2