5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 740912
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2ncc(nc2)O)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(cn1)O)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-3-4-9-7-17(22(2,20)21)8-11(9)16-13(19)10-5-15-12(18)6-14-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
• InChIKey: LRDTURXRXVZPBK-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.708478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6538262
• LogD (pH = 7.4): -0.6558978
• Log P: -0.6537997
• 摩尔折射率: 79.718 cm^3
• 极化性: 31.448309 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4