3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid

• ChemBase编号: 5984
• 分子式: C24H29NO7
• 平均质量: 443.48956
• 单一同位素质量: 443.19440227
• SMILES: O1[C@@H]2[C@H]3[C@](CCC(=O)Nc4c(O)c(C(=O)O)ccc4O)(C(=O)CC[C@]43C[C@H](C2)[C@@]1(C4)C)C
• Canonical SMILES: O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)CC[C@]23[C@H]1[C@@H]1C[C@@H](C2)[C@@](O1)(C3)C
• InChI: InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
• InChIKey: XADCWKSMHQPTGH-OFBLZTNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid
• IUPAC传统名: 3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid
• 别名: 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

登记号

• PubChem SID: 160969409; 99444837
• PubChem CID: 16086836

理论计算性质

JChem

• Acid pKa: 2.9567833
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.73650044
• LogD (pH = 7.4): -0.24862356
• Log P: 3.2383852
• 摩尔折射率: 115.7172 cm^3
• 极化性: 44.32291 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -4.49
• 溶解度: 1.44e-02 g/l

详细说明

DrugBank - DB08366

Drug information: experimental