(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide

• ChemBase编号: 6101
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: C(=O)(NO)C[C@H](C(=O)N[C@H]1C(=O)NCCCCCCn2cc(C1)c1c2cccc1)CC(C)C
• Canonical SMILES: ONC(=O)C[C@H](C(=O)N[C@@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(C)C
• InChI: InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
• InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide
• IUPAC传统名: (2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide
• 别名: N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE

登记号

• PubChem SID: 99444960; 160969526
• PubChem CID: 478379

理论计算性质

JChem

• Acid pKa: 8.899385
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.6642766
• LogD (pH = 7.4): 2.6509738
• Log P: 2.664449
• 摩尔折射率: 126.8104 cm^3
• 极化性: 50.269833 Å^3
• 极化表面积: 112.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.52
• 溶解度: 1.39e-02 g/l

详细说明

DrugBank - DB08489

Drug information: experimental