2-methylpropyl 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 623649
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CCn1ncnc1CN1CCN(C2(C1)CCN(CC2)C(=O)OCC(C)C)C
• InChI: InChI=1S/C19H34N6O2/c1-5-25-17(20-15-21-25)12-23-11-10-22(4)19(14-23)6-8-24(9-7-19)18(26)27-13-16(2)3/h15-16H,5-14H2,1-4H3
• InChIKey: ATEOJMHUJZLMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methylpropyl 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isobutyl 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5854229
• LogD (pH = 7.4): 0.1866525
• Log P: 0.97414047
• 摩尔折射率: 117.7836 cm^3
• 极化性: 40.98935 Å^3
• 极化表面积: 66.73 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.18
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6