(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

• ChemBase ID: 6343
• Molecular Formular: C14H29NO2
• Molecular Mass: 243.38556
• Monoisotopic Mass: 243.21982917
• SMILES: [C@@H](N)([C@@H](O)[C@@H](O)CC(C)C)CC1CCCCC1
• Canonical SMILES: N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1
• InChI: InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
• InChIKey: KGYZGGUJJIVOQX-MELADBBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
• IUPAC Traditional name: (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
• Synonyms: CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

Database IDs

• PubChem SID: 162103384
• PubChem CID: 5288373

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515821
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.72273123
• LogD (pH = 7.4): 0.21415293
• Log P: 2.2654545
• Molar Refractivity: 70.3592 cm^3
• Polarizability: 28.551725 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -2.5
• Solubility (Water): 7.71e-01 g/l

DETAILS

DrugBank - DB08740

Drug information: experimental