(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

• ChemBase编号: 5186
• 分子式: C16H31NO3
• 平均质量: 285.42224
• 单一同位素质量: 285.23039386
• SMILES: N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC(C)C)C(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)C[C@@H]([C@H](CC1CCCCC1)N)O)C
• InChI: InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
• InChIKey: INCRGCAIRMMQQJ-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
• IUPAC传统名: (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
• 别名: 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID

登记号

• PubChem SID: 99444013; 160968616
• PubChem CID: 6323244

理论计算性质

JChem

• Acid pKa: 4.555471
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.70699537
• LogD (pH = 7.4): 0.74357784
• Log P: 0.74362713
• 摩尔折射率: 79.8386 cm^3
• 极化性: 32.126534 Å^3
• 极化表面积: 83.55 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: 0.27
• LOG S: -3.16
• 溶解度: 1.98e-01 g/l

详细说明

DrugBank - DB07542

Drug information: experimental