6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide

• ChemBase编号: 832807
• 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](Nc2nc(C(=O)N)cnc2)[C@H](C1)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cncc(n1)C(=O)N)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H23N5O3S/c1-2-3-10-8-20(24(22,23)11-4-5-11)9-13(10)19-14-7-17-6-12(18-14)15(16)21/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,16,21)(H,18,19)/t10-,13-/m0/s1
• InChIKey: WGGYVTOJIYRQRZ-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-1-(cyclopropanesulfonyl)-4-propylpyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-1-(cyclopropylsulfonyl)-4-propyl-3-pyrrolidinyl]amino}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2067585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3311895
• LogD (pH = 7.4): -0.33118877
• Log P: -0.33118936
• 摩尔折射率: 90.493 cm^3
• 极化性: 34.88913 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.81
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6