N-[(1S,2R)-2-aminocyclobutyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase ID: 723165
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C17H24N2O2/c1-21-13-6-4-12(5-7-13)17(10-2-3-11-17)16(20)19-15-9-8-14(15)18/h4-7,14-15H,2-3,8-11,18H2,1H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: JTYBFZIGBBFVRS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-1-(4-methoxyphenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8322392
• LogD (pH = 7.4): 0.30508035
• Log P: 2.122816
• Molar Refractivity: 81.8542 cm^3
• Polarizability: 32.53456 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.49
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4