1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 6264
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: C1CCCN1C[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@H](O[C@H]1CN1CCCC1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
• InChIKey: XUSBTLVYPZUOAW-WOPDTQHZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 99445132; 160969689
• PubChem CID: 25147495

理论计算性质

JChem

• Acid pKa: 9.98962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0955656
• LogD (pH = 7.4): -1.4234644
• Log P: -0.263126
• 摩尔折射率: 74.6798 cm^3
• 极化性: 29.426144 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.4
• LOG S: -0.87
• 溶解度: 3.99e+01 g/l

详细说明

DrugBank - DB08661

Drug information: experimental