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

• ChemBase编号: 385060
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(c2nc(C(=O)N)cnc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: NC(=O)c1cncc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H18N4O2/c1-11(2)6-16(7-12(11,3)18)9-5-14-4-8(15-9)10(13)17/h4-5,18H,6-7H2,1-3H3,(H2,13,17)/t12-/m0/s1
• InChIKey: COQOHZHDSVDUGQ-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-carboxamide
• IUPAC传统名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.149526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.012756191
• LogD (pH = 7.4): -0.012754828
• Log P: -0.012755365
• 摩尔折射率: 67.4491 cm^3
• 极化性: 25.347454 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 0.77
• LOG S: -1.68
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2