(1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 682104
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c17-13-7-6-12(10-13)16(21)18-9-8-14-19-15(20-22-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10,17H2,(H,18,21)/t12-,13+/m0/s1
• InChIKey: OXTOQFBGXBBQTM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.405505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.578939
• LogD (pH = 7.4): -1.0601971
• Log P: 1.6208915
• Molar Refractivity: 93.957 cm^3
• Polarizability: 32.453644 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.35
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5