(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide

• ChemBase ID: 4517
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(CCCC(=N)N)[C@H]([C@H]1CCC[C@@H]1O)C=O
• Canonical SMILES: O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N
• InChI: InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
• InChIKey: FCDJKFJACUMSOZ-AXFHLTTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide
• IUPAC Traditional name: (6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide
• Synonyms: 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE

Database IDs

• PubChem SID: 160967949; 99443332
• PubChem CID: 6323178

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9847411
• LogD (pH = 7.4): -1.9843732
• Log P: 0.430713
• Molar Refractivity: 73.5473 cm^3
• Polarizability: 24.665585 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -2.71
• Solubility (Water): 4.37e-01 g/l

DETAILS

DrugBank - DB06861

Drug information: experimental