(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid

• ChemBase编号: 5221
• 分子式: C16H24N2O12
• 平均质量: 436.36796
• 单一同位素质量: 436.13292422
• SMILES: OC(=O)[C@@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]1CO[C@](OC1)(C)C(=O)O)C
• Canonical SMILES: O=C(O[C@@H]1CO[C@](OC1)(C)C(=O)O)NCCNC(=O)O[C@@H]1CO[C@@](OC1)(C)C(=O)O
• InChI: InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15-,16+
• InChIKey: HAVIIPIIAVTNFO-YBHVHWSKSA-N

名称和登记号

名称

• IUPAC标准名: (2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
• IUPAC传统名: (2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
• 别名: BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE

登记号

• PubChem SID: 99444050; 160968650
• PubChem CID: 4369593

理论计算性质

JChem

• Acid pKa: 2.623072
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -5.3074307
• LogD (pH = 7.4): -7.210854
• Log P: -0.2449799
• 摩尔折射率: 91.5682 cm^3
• 极化性: 36.99225 Å^3
• 极化表面积: 188.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.87
• LOG S: -1.94
• 溶解度: 5.02e+00 g/l

详细说明

DrugBank - DB07579

Drug information: experimental