2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 694560
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@H]([C@@H](CC1)N)O)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C13H21N3O2/c1-8-5-15-11(9(2)13(8)18)6-16-4-3-10(14)12(17)7-16/h5,10,12,17H,3-4,6-7,14H2,1-2H3,(H,15,18)/t10-,12-/m1/s1
• InChIKey: BBUMKKZBMMMVFC-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.69252
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.07374
• LogD (pH = 7.4): -2.7126281
• Log P: -0.55035496
• 摩尔折射率: 71.8991 cm^3
• 极化性: 27.615652 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: 0.36
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2