6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid

• ChemBase编号: 475228
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(c2nc(C(=O)O)cnc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-8-6-16(7-13(8,19)9-2-3-9)11-5-14-4-10(15-11)12(17)18/h4-5,8-9,19H,2-3,6-7H2,1H3,(H,17,18)/t8-,13+/m1/s1
• InChIKey: NWNXJDHZGLWXCR-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrazine-2-carboxylic acid
• 别名: 6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-pyrazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1773043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62455237
• LogD (pH = 7.4): -2.3298569
• Log P: 0.725605
• 摩尔折射率: 68.4774 cm^3
• 极化性: 25.981693 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.78
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3