N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

• ChemBase编号: 5028
• 分子式: C15H22ClN3O3S
• 平均质量: 359.87148
• 单一同位素质量: 359.10704026
• SMILES: C(C)(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(c1)Cl
• Canonical SMILES: CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
• InChIKey: BYBVYIPUGPZRSX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
• IUPAC传统名: N'-[(2S,3R)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
• 别名: N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

登记号

• PubChem SID: 160968460; 99443848
• PubChem CID: 448285

理论计算性质

JChem

• Acid pKa: 9.485639
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.61368
• LogD (pH = 7.4): -0.010244757
• Log P: 0.8214917
• 摩尔折射率: 92.9777 cm^3
• 极化性: 36.231785 Å^3
• 极化表面积: 104.45 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: 1.23
• LOG S: -3.9
• 溶解度: 4.55e-02 g/l

详细说明

DrugBank - DB07377

Drug information: experimental