6-{[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 624710
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1nc(C(=O)N(C)C)cnc1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N5O3S/c1-19(2)15(21)12-6-16-7-14(17-12)18-13-9-20(24(3,22)23)8-11(13)10-4-5-10/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,17,18)/t11-,13+/m1/s1
• InChIKey: XKOSKUDFZOQOQS-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.52149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2750559
• LogD (pH = 7.4): -1.2750556
• Log P: -1.2750556
• 摩尔折射率: 90.973 cm^3
• 极化性: 34.888874 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.56
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4