4-(dimethyl-1,2-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 865533
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c(onc1C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H26N4O3/c1-12-15(13(2)24-18-12)16(23)21-10-9-20(4)17(11-21)6-5-14(22)19(3)8-7-17/h5-11H2,1-4H3
• InChIKey: IXSIMYLXFVHSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.498982
• LogD (pH = 7.4): -0.93822783
• Log P: -0.6701279
• 摩尔折射率: 91.7739 cm^3
• 极化性: 34.26875 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.51
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 1