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

• ChemBase编号: 515436
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H23N3O4/c1-4-11-9-18(6-5-15(11,2)22)12(19)7-10-8-16-14(21)17(3)13(10)20/h8,11,22H,4-7,9H2,1-3H3,(H,16,21)/t11-,15+/m0/s1
• InChIKey: POCQDEGTHJQPIW-XHDPSFHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9488034
• LogD (pH = 7.4): -0.9490978
• Log P: -0.94879955
• 摩尔折射率: 80.485 cm^3
• 极化性: 30.986496 Å^3
• 极化表面积: 89.95 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: 0.87
• LOG S: -2.2
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3