4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 327922
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(onc1C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H28N4O2/c1-13-15(14(2)23-18-13)11-21-10-9-20(4)17(12-21)6-5-16(22)19(3)8-7-17/h5-12H2,1-4H3
• InChIKey: YRCOLUXJESXWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -2.9930627
• LogD (pH = 7.4): -1.2641876
• Log P: -0.026723599
• 摩尔折射率: 91.4448 cm^3
• 极化性: 34.744644 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: 0.06
• LOG S: -2.9
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2