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

• ChemBase编号: 666573
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@](C(C1)(C)C)(C)O)N(C)C
• InChI: InChI=1S/C14H22N4O2/c1-13(2)8-18(9-14(13,3)20)11-7-15-6-10(16-11)12(19)17(4)5/h6-7,20H,8-9H2,1-5H3/t14-/m0/s1
• InChIKey: KTKQWTNRJORNFY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.160378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43459597
• LogD (pH = 7.4): 0.4345967
• Log P: 0.43459678
• 摩尔折射率: 77.2425 cm^3
• 极化性: 29.011591 Å^3
• 极化表面积: 69.56 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: 0.0
• LOG S: -2.54
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2