(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

• ChemBase编号: 6024
• 分子式: C16H30N2O5S
• 平均质量: 362.4848
• 单一同位素质量: 362.18754307
• SMILES: C(CNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C)S
• Canonical SMILES: SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
• InChI: InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
• InChIKey: KVQSHCZSRKQWCB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
• IUPAC传统名: (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
• 别名: (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

登记号

• PubChem SID: 160969449; 99444879
• PubChem CID: 25011727

理论计算性质

JChem

• Acid pKa: 10.070384
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7073692
• LogD (pH = 7.4): 0.70651996
• Log P: 0.7073801
• 摩尔折射率: 93.5588 cm^3
• 极化性: 37.12866 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.53
• LOG S: -3.68
• 溶解度: 7.54e-02 g/l

详细说明

DrugBank - DB08408

Drug information: experimental