N-[(1S,2R)-2-aminocyclobutyl]-4-(2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 344735
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(Cc2c(C1)cccc2)CCCC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H23N3O/c17-14-7-8-15(14)18-16(20)6-3-9-19-10-12-4-1-2-5-13(12)11-19/h1-2,4-5,14-15H,3,6-11,17H2,(H,18,20)/t14-,15+/m1/s1
• InChIKey: AKLDTVWHOMHVET-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-4-(2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-4-(1,3-dihydroisoindol-2-yl)butanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-4-(1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.851136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7072644
• LogD (pH = 7.4): -1.7975979
• Log P: 0.8146084
• Molar Refractivity: 80.2444 cm^3
• Polarizability: 31.546436 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: -2.63
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5