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

• ChemBase编号: 474023
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-9-20(10-16(11,22)12-5-4-6-12)14-8-17-7-13(18-14)15(21)19(2)3/h7-8,11-12,22H,4-6,9-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: RLVHOFOUESNIMB-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8105824
• LogD (pH = 7.4): 0.81058306
• Log P: 0.8105832
• 摩尔折射率: 84.694 cm^3
• 极化性: 31.9617 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.76
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3