(3S)-3-amino-1-azacyclotridecan-2-one

• ChemBase ID: 6088
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: N[C@H]1CCCCCCCCCCNC1=O
• Canonical SMILES: N[C@H]1CCCCCCCCCCNC1=O
• InChI: InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1
• InChIKey: CQZLEYBEPASILI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-azacyclotridecan-2-one
• IUPAC Traditional name: (3S)-3-amino-1-azacyclotridecan-2-one
• Synonyms: 3-AMINO-AZACYCLOTRIDECAN-2-ONE

Database IDs

• PubChem SID: 160969513; 99444947
• PubChem CID: 446676

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929752
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6845357
• LogD (pH = 7.4): 0.9254906
• Log P: 1.9989923
• Molar Refractivity: 62.2156 cm^3
• Polarizability: 24.838331 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -2.68
• Solubility (Water): 4.44e-01 g/l

DETAILS

DrugBank - DB08476

Drug information: experimental