(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 745308
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nccnc1N(C)C
• InChI: InChI=1S/C12H20N4O/c1-9-7-16(8-12(9,2)17)11-10(15(3)4)13-5-6-14-11/h5-6,9,17H,7-8H2,1-4H3/t9-,12+/m1/s1
• InChIKey: MUIPLCCIZBJSKE-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[3-(dimethylamino)-2-pyrazinyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9603334
• LogD (pH = 7.4): 0.9608966
• Log P: 0.9609038
• 摩尔折射率: 69.1419 cm^3
• 极化性: 25.445782 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2