5-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 411496
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H24N4O4/c1-9-12(14(22)17-15(23)16-9)4-13(21)19-6-10(5-18(2)3)11(7-19)8-20/h10-11,20H,4-8H2,1-3H3,(H2,16,17,22,23)/t10-,11-/m1/s1
• InChIKey: BAIMUUWLASBSSY-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.012729
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.7320065
• LogD (pH = 7.4): -4.2502775
• Log P: -2.8316007
• 摩尔折射率: 85.8983 cm^3
• 极化性: 32.51579 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -1.95
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 5