(5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 213995
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)Cc1cnccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)Cc1cccnc1)C
• InChI: InChI=1S/C13H17N3O2/c1-9(2)6-11-12(17)16(13(18)15-11)8-10-4-3-5-14-7-10/h3-5,7,9,11H,6,8H2,1-2H3,(H,15,18)/t11-/m0/s1
• InChIKey: AWVMCMOVHULTHY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164269905
• PubChem CID: 7070190

CALCULATED PROPERTIES

• Acid pKa: 11.664392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0313978
• LogD (pH = 7.4): 1.102106
• Log P: 1.1031307
• Molar Refractivity: 66.566 cm^3
• Polarizability: 25.863358 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds