6-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 676983
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O4/c1-17(2)5-9-3-10(8-19)7-18(6-9)13(21)11-4-12(20)16-14(22)15-11/h4,9-10,19H,3,5-8H2,1-2H3,(H2,15,16,20,22)/t9-,10+/m1/s1
• InChIKey: PQZXRUBZJNZNSM-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.5892315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.470456
• LogD (pH = 7.4): -4.1913056
• Log P: -3.1020718
• 摩尔折射率: 81.362 cm^3
• 极化性: 30.68824 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.25
• LOG S: -2.42
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4