(3R,4R)-1-(3-methoxypyrazin-2-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 625939
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N1(c2c(nccn2)OC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1nccnc1N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H17N3O2/c1-8-6-14(7-11(8,2)15)9-10(16-3)13-5-4-12-9/h4-5,8,15H,6-7H2,1-3H3/t8-,11+/m1/s1
• InChIKey: ZJHUEMWYGNIWPH-KCJUWKMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69513875
• LogD (pH = 7.4): 0.69518805
• Log P: 0.6951887
• 摩尔折射率: 61.1765 cm^3
• 极化性: 23.165195 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.97
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2