5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 402740
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H16N2O3/c1-8-6-14(7-12(8,2)17)11(16)9-3-4-10(15)13-5-9/h3-5,8,17H,6-7H2,1-2H3,(H,13,15)/t8-,12+/m1/s1
• InChIKey: JLSDEPDZTVASCN-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8896792
• LogD (pH = 7.4): -0.8899247
• Log P: -0.8896746
• 摩尔折射率: 63.5736 cm^3
• 极化性: 23.96954 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: -1.57
• LOG S: -0.89
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1