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

• ChemBase编号: 700201
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O5/c1-3-14(22)4-5-17(7-10(14)18)11(19)6-9-8(2)15-13(21)16-12(9)20/h10,18,22H,3-7H2,1-2H3,(H2,15,16,20,21)/t10-,14-/m1/s1
• InChIKey: MXGNYSIAFQURFM-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937619
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0620832
• LogD (pH = 7.4): -2.0633106
• Log P: -2.0620675
• 摩尔折射率: 78.0111 cm^3
• 极化性: 29.836033 Å^3
• 极化表面积: 118.97 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: 5
• 质子供体: 4
• Log P: -0.2
• LOG S: -2.61
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 3