(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

• ChemBase ID: 2147
• Molecular Formular: C10H22N2O2
• Molecular Mass: 202.29388
• Monoisotopic Mass: 202.16812795
• SMILES: C1CC1NCC([C@@H](N)CCCC)(O)O
• Canonical SMILES: CCCC[C@@H](C(CNC1CC1)(O)O)N
• InChI: InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
• InChIKey: AYBDGNNJGBFOBQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
• IUPAC Traditional name: (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
• Synonyms: (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

Database IDs

• PubChem SID: 160965601; 46508189
• PubChem CID: 448219

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202305
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.6397176
• LogD (pH = 7.4): -1.9578398
• Log P: 0.483918
• Molar Refractivity: 55.429 cm^3
• Polarizability: 22.712412 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.12
• LOG S: -0.64
• Solubility (Water): 4.68e+01 g/l

DETAILS

DrugBank - DB02408

Drug information: experimental