(1S,3R)-3-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 854397
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: n1oc(cc1CNC(=O)[C@@H]1C[C@H](N)CC1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C14H23N3O2/c1-9(2)5-13-7-12(17-19-13)8-16-14(18)10-3-4-11(15)6-10/h7,9-11H,3-6,8,15H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
• InChIKey: JOWKYKKANJSWFU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[(5-isobutyl-3-isoxazolyl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0316286
• LogD (pH = 7.4): -1.6273391
• Log P: 0.99288285
• Molar Refractivity: 73.6465 cm^3
• Polarizability: 28.504194 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -2.69
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5