(3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 825396
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1(ncnn1CC)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H22N4O/c1-5-16-10(13-9-14-16)6-15-7-11(2,3)12(4,17)8-15/h9,17H,5-8H2,1-4H3/t12-/m0/s1
• InChIKey: RPLNJDCTACYXTB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.177016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9780763
• LogD (pH = 7.4): 0.4304161
• Log P: 0.59630907
• 摩尔折射率: 79.0102 cm^3
• 极化性: 26.009317 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.7
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3