propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

• ChemBase编号: 5912
• 分子式: C13H25NO3
• 平均质量: 243.3425
• 单一同位素质量: 243.18344367
• SMILES: N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
• Canonical SMILES: N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1
• InChI: InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1
• InChIKey: GSYSEQUYQXPNHH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
• IUPAC传统名: isopropyl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
• 别名: CYCLOHEXYL-NORSTATINE

登记号

• PubChem SID: 99444759; 160969338
• PubChem CID: 5289045

理论计算性质

JChem

• Acid pKa: 12.144115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0540854
• LogD (pH = 7.4): 0.2998273
• Log P: 1.834321
• 摩尔折射率: 66.0707 cm^3
• 极化性: 26.860298 Å^3
• 极化表面积: 72.55 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: 1.89
• LOG S: -2.23
• 溶解度: 1.44e+00 g/l

详细说明

DrugBank - DB08288

Drug information: experimental