(3R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 843561
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nc(cc1N1CC([C@](C1)(O)C)(C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H26N4O/c1-7-11-8-12(17-13(16-11)18(5)6)19-9-14(2,3)15(4,20)10-19/h8,20H,7,9-10H2,1-6H3/t15-/m0/s1
• InChIKey: DVPZSRQYVQLDPD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2010493
• LogD (pH = 7.4): 2.522908
• Log P: 2.8813243
• 摩尔折射率: 83.3138 cm^3
• 极化性: 30.882647 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.7
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3