5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 511831
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncc(nc2)O)C1)C(C)C)N(C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-9(2)10-7-19(8-12(10)17-24(22,23)18(3)4)14(21)11-5-16-13(20)6-15-11/h5-6,9-10,12,17H,7-8H2,1-4H3,(H,16,20)/t10-,12+/m0/s1
• InChIKey: RYFHOIGWOPBDSX-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: N'-{(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.648795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8200831
• LogD (pH = 7.4): -0.8224346
• Log P: -0.82005155
• 摩尔折射率: 88.2337 cm^3
• 极化性: 34.80056 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.93
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3