2,2-dimethylpropyl 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 372304
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(ncnn1CC)CN1CC2(CN(C(=O)OCC(C)(C)C)CC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC2(C1)CCN(C2)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-24-16(20-15-21-24)11-22-9-6-7-19(12-22)8-10-23(13-19)17(25)26-14-18(2,3)4/h15H,5-14H2,1-4H3
• InChIKey: CZDCWFGBRMKQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: 2,2-dimethylpropyl 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9165961
• LogD (pH = 7.4): 2.029886
• Log P: 2.102229
• 摩尔折射率: 113.5725 cm^3
• 极化性: 39.460495 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.7
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6