5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 637097
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-8-7-17(5-4-14(8,3)21)11(18)6-10-9(2)15-13(20)16-12(10)19/h8,21H,4-7H2,1-3H3,(H2,15,16,19,20)/t8-,14+/m1/s1
• InChIKey: FCGAKXJHUUYEPV-CLAHSXSESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.93777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4149874
• LogD (pH = 7.4): -1.4162143
• Log P: -1.4149716
• 摩尔折射率: 76.8064 cm^3
• 极化性: 29.159185 Å^3
• 极化表面积: 98.74 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: 0.48
• LOG S: -1.76
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 2