6-ethyl-3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 414555
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H24N2O4/c1-4-13-10(2)7-12(15(21)17(13)3)16(22)18-6-5-11(9-19)14(20)8-18/h7,11,14,19-20H,4-6,8-9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: NTEPRRICDCNBCP-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.434399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8185404
• LogD (pH = 7.4): -0.8185396
• Log P: -0.81853956
• 摩尔折射率: 85.062 cm^3
• 极化性: 31.95482 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.08
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3