N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 389008
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1nccnc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1nccnc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H20N4O3S/c1-9(2)10-7-17(21(3,19)20)8-12(10)16-13(18)11-6-14-4-5-15-11/h4-6,9-10,12H,7-8H2,1-3H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: AWTALXUMPLLNEM-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.612397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1022418
• LogD (pH = 7.4): -1.1022418
• Log P: -1.1022415
• 摩尔折射率: 77.3712 cm^3
• 极化性: 30.782686 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3