calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)

• ChemBase编号: 185244
• 分子式: C24H44CaN2O10
• 平均质量: 560.69156
• 单一同位素质量: 560.2621866
• SMILES: C(=O)(C(C(CO)(C)C)O)NCCCCCC(=O)[O-].C(=O)(C(C(CO)(C)C)O)NCCCCCC(=O)[O-].[Ca+2]
• Canonical SMILES: OCC(C(C(=O)NCCCCCC(=O)[O-])O)(C)C.OCC(C(C(=O)NCCCCCC(=O)[O-])O)(C)C.[Ca+2]
• InChI: InChI=1S/2C12H23NO5.Ca/c2*1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16;/h2*10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16);/q;;+2/p-2
• InChIKey: VRRPUSOVTAJFKO-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)
• IUPAC传统名: calcium bis(6-(2,4-dihydroxy-3,3-dimethylbutanamido)hexanoate)

登记号

• PubChem SID: 164241154
• PubChem CID: 16396228

理论计算性质

• Acid pKa: 4.207523
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4891447
• LogD (pH = 7.4): -3.2059023
• Log P: -0.17757657
• 摩尔折射率: 76.3052 cm^3
• 极化性: 25.78103 Å^3
• 极化表面积: 109.69 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0,5 Ca2+
• 分类: Derivatives & analogs of Natural Compounds