(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid

• ChemBase编号: 5223
• 分子式: C15H29NO3
• 平均质量: 271.39566
• 单一同位素质量: 271.21474379
• SMILES: C(=O)([C@H](C(C)C)C[C@@H]([C@@H](N)CC1CCCCC1)O)O
• Canonical SMILES: N[C@H]([C@H](C[C@H](C(=O)O)C(C)C)O)CC1CCCCC1
• InChI: InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
• InChIKey: SRFUYEFGHOTBHV-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid
• IUPAC传统名: (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isopropylhexanoic acid
• 别名: 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID

登记号

• PubChem SID: 99444052; 160968652
• PubChem CID: 5287976

理论计算性质

JChem

• Acid pKa: 4.5164104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26551643
• LogD (pH = 7.4): 0.29902065
• Log P: 0.2991367
• 摩尔折射率: 75.2376 cm^3
• 极化性: 30.286863 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.11
• LOG S: -2.84
• 溶解度: 3.89e-01 g/l

详细说明

DrugBank - DB07581

Drug information: experimental