1-ethyl-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 576102
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H22N2O3/c1-4-16-7-5-12(9-13(16)18)14(19)17-8-6-15(3,20)11(2)10-17/h5,7,9,11,20H,4,6,8,10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: UCHWVZATJRAAPZ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24923228
• LogD (pH = 7.4): -0.2492309
• Log P: -0.24923088
• 摩尔折射率: 78.0843 cm^3
• 极化性: 29.471027 Å^3
• 极化表面积: 60.85 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: 1
• Log P: -0.01
• LOG S: -2.53
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2