6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyrazine-2-carboxylic acid

• ChemBase编号: 378029
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(c2nc(C(=O)O)cnc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: OC(=O)c1cncc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H17N3O3/c1-11(2)6-15(7-12(11,3)18)9-5-13-4-8(14-9)10(16)17/h4-5,18H,6-7H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: CQBZXEDSBFUJIY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• 别名: 6-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-pyrazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1772227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55598867
• LogD (pH = 7.4): -2.2612894
• Log P: 0.79418725
• 摩尔折射率: 65.6269 cm^3
• 极化性: 24.865396 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -0.84
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2