6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 821183
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H23N3O5/c1-10-9-19(14(21)12-8-13(20)18-15(22)17-12)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: JQKDRZTUGXVROI-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(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: 6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(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: 8.813858
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4445255
• LogD (pH = 7.4): -1.4605577
• Log P: -1.4443163
• 摩尔折射率: 86.214 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