5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 491441
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N3O5/c1-10-9-19(14(21)12-8-17-15(22)18-13(12)20)5-4-16(10,23)11-2-6-24-7-3-11/h8,10-11,23H,2-7,9H2,1H3,(H2,17,18,20,22)/t10-,16+/m1/s1
• InChIKey: HABIUDHVMPJZTD-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4848441
• LogD (pH = 7.4): -1.4960034
• Log P: -1.4846997
• 摩尔折射率: 84.983 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.02
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 2