N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 371457
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1nn(cn1)CCC(=O)N[C@@H]1[C@H](NC2CCCCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCCC1)CCn1cnnn1
• InChI: InChI=1S/C16H28N6O/c23-16(10-11-22-12-17-20-21-22)19-15-9-8-14(15)18-13-6-4-2-1-3-5-7-13/h12-15,18H,1-11H2,(H,19,23)/t14-,15+/m1/s1
• InChIKey: POORNBOZVXBCKF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.515545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8861116
• LogD (pH = 7.4): -1.1970031
• Log P: 1.3337773
• Molar Refractivity: 100.8595 cm^3
• Polarizability: 34.311317 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.64
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6