2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide

• ChemBase ID: 767062
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N([C@@H]1[C@H](NC2CCCCCCC2)CC1)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCCC1)COCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-21(16-25-15-17-9-5-4-6-10-17)23-20-14-13-19(20)22-18-11-7-2-1-3-8-12-18/h4-6,9-10,18-20,22H,1-3,7-8,11-16H2,(H,23,24)/t19-,20+/m1/s1
• InChIKey: HWONLWFWAYNTEU-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide
• IUPAC Traditional name: 2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide
• Synonyms: 2-(benzyloxy)-N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37319022
• LogD (pH = 7.4): 1.0623521
• Log P: 3.5930753
• Molar Refractivity: 100.2506 cm^3
• Polarizability: 39.923183 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.84
• LOG S: -4.99
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7