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

• ChemBase编号: 701998
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H20N2O3/c1-10-8-17(9-15(10,20)12-3-2-4-12)14(19)11-5-6-13(18)16-7-11/h5-7,10,12,20H,2-4,8-9H2,1H3,(H,16,18)/t10-,15+/m1/s1
• InChIKey: LCFPENXPSZXFAA-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.586933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.021341188
• LogD (pH = 7.4): -0.021586776
• Log P: -0.021336645
• 摩尔折射率: 75.368 cm^3
• 极化性: 28.751444 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.98
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2