6-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 471075
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=c1cc(CN2CC[C@@]([C@H](C2)O)(C)O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H17N3O4/c1-11(18)2-3-14(6-8(11)15)5-7-4-9(16)13-10(17)12-7/h4,8,15,18H,2-3,5-6H2,1H3,(H2,12,13,16,17)/t8-,11+/m0/s1
• InChIKey: SMXWDOYQZYUYOU-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.689728
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5779653
• LogD (pH = 7.4): -2.2267344
• Log P: -2.0830402
• 摩尔折射率: 64.5185 cm^3
• 极化性: 24.590508 Å^3
• 极化表面积: 101.9 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: 4
• Log P: -0.89
• LOG S: -1.61
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 2