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

• ChemBase ID: 846500
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(C1(Nc2ccc(cc2)OC)CCCC1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C17H25N3O2/c1-22-13-6-4-12(5-7-13)20-17(10-2-3-11-17)16(21)19-15-9-8-14(15)18/h4-7,14-15,20H,2-3,8-11,18H2,1H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: GXJQRCVUMBEKNB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4642687
• LogD (pH = 7.4): -0.32349208
• Log P: 1.4942663
• Molar Refractivity: 86.8027 cm^3
• Polarizability: 33.67733 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.42
• LOG S: -1.77
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5