N-[(1S,2R)-2-aminocyclobutyl]-3-(1H-1,2,3-benzotriazol-1-yl)propanamide

• ChemBase ID: 631080
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1nc2c(n1CCC(=O)N[C@@H]1[C@@H](CC1)N)cccc2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCn1nnc2c1cccc2
• InChI: InChI=1S/C13H17N5O/c14-9-5-6-10(9)15-13(19)7-8-18-12-4-2-1-3-11(12)16-17-18/h1-4,9-10H,5-8,14H2,(H,15,19)/t9-,10+/m1/s1
• InChIKey: GZQREJSCLALOOP-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6700268
• LogD (pH = 7.4): -1.5327171
• Log P: 0.28503552
• Molar Refractivity: 81.6082 cm^3
• Polarizability: 28.664024 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.15
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4