3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 4192
• 分子式: C15H21Cl2NO5
• 平均质量: 366.23694
• 单一同位素质量: 365.07967814
• SMILES: O=C([C@H](C[C@H](C)[C@@H](Cl)CCl)C)c1c(=O)[nH]c(c(c1O)OC)OC
• Canonical SMILES: C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C
• InChI: InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
• InChIKey: OVULNOOPECCZRG-CIUDSAMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
• 别名: AT5; 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE; AA5; Atpenin A5

登记号

• CAS号: 119509-24-9
• PubChem SID: 46504865; 160967624
• PubChem CID: 197273; 54676868

理论计算性质

JChem

• Acid pKa: 1.9760829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.588852
• LogD (pH = 7.4): -0.89762384
• Log P: 2.6371422
• 摩尔折射率: 99.1044 cm^3
• 极化性: 34.260094 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -4.09
• 溶解度: 2.98e-02 g/l

详细说明

DrugBank - DB04631

Drug information: experimental