N-[(1S,2R)-2-aminocyclobutyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 406146
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1(c(=O)cccc1)CCC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCn1ccccc1=O
• InChI: InChI=1S/C12H17N3O2/c13-9-4-5-10(9)14-11(16)6-8-15-7-2-1-3-12(15)17/h1-3,7,9-10H,4-6,8,13H2,(H,14,16)/t9-,10+/m1/s1
• InChIKey: QETZGMFTTUMCMA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2-oxopyridin-1-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(2-oxo-1(2H)-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8544433
• LogD (pH = 7.4): -2.7171388
• Log P: -0.89938474
• Molar Refractivity: 65.2761 cm^3
• Polarizability: 24.848017 Å^3
• Polar Surface Area: 75.43 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: -1.74
• LOG S: -0.74
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 4