(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

• ChemBase编号: 1853
• 分子式: C20H37N3O6
• 平均质量: 415.52428
• 单一同位素质量: 415.26823592
• SMILES: C1(=O)N(CCCC[C@@H]1NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C)CCOC
• Canonical SMILES: COCCN1CCCC[C@@H](C1=O)NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C
• InChI: InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
• InChIKey: JLEGVELHGVWFGG-BBWFWOEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
• IUPAC传统名: (2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
• 别名: A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor

登记号

• PubChem SID: 46508659; 160965308
• PubChem CID: 17754156

理论计算性质

JChem

• Acid pKa: 8.864687
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.056265313
• LogD (pH = 7.4): 0.041876435
• Log P: 0.05645358
• 摩尔折射率: 108.504 cm^3
• 极化性: 42.492107 Å^3
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -1.96
• 溶解度: 4.58e+00 g/l

详细说明

DrugBank - DB02090

Drug information: experimental