methyl 6-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 494587
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(C(=O)OC)cnc2)C1)C(C)C)C
• Canonical SMILES: COC(=O)c1cncc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H22N4O4S/c1-9(2)10-7-18(8-12(10)17-23(4,20)21)13-6-15-5-11(16-13)14(19)22-3/h5-6,9-10,12,17H,7-8H2,1-4H3/t10-,12+/m0/s1
• InChIKey: DNISGXUVBYJOQG-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-2-pyrazinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.354371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10573855
• LogD (pH = 7.4): 0.105317295
• Log P: 0.10574444
• 摩尔折射率: 85.2668 cm^3
• 极化性: 33.53413 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5