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

• ChemBase编号: 642805
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)c2ncc(nc2)O)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H17N3O3/c1-11(2)6-15(7-12(11,3)18)10(17)8-4-14-9(16)5-13-8/h4-5,18H,6-7H2,1-3H3,(H,14,16)/t12-/m0/s1
• InChIKey: VNTLFULCQVJOML-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.693371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.022960166
• LogD (pH = 7.4): 0.020815516
• Log P: 0.022987586
• 摩尔折射率: 64.7948 cm^3
• 极化性: 24.842735 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.46
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1