5-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 651379
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H19N3O3/c1-9-7-17(8-14(9,20)10-3-2-4-10)13(19)11-5-16-12(18)6-15-11/h5-6,9-10,20H,2-4,7-8H2,1H3,(H,16,18)/t9-,14+/m1/s1
• InChIKey: IHZKNQJQGHRGFD-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.693567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39894658
• LogD (pH = 7.4): 0.3968029
• Log P: 0.398974
• 摩尔折射率: 72.2463 cm^3
• 极化性: 27.787228 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.99
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2