N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide

• ChemBase ID: 703508
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(nnn1CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N6O/c27-19(22-18-12-11-17(18)21-16-9-5-2-6-10-16)13-14-26-24-20(23-25-26)15-7-3-1-4-8-15/h1,3-4,7-8,16-18,21H,2,5-6,9-14H2,(H,22,27)/t17-,18+/m1/s1
• InChIKey: AFIGGVMIAMNWEW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-tetrazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20154905
• LogD (pH = 7.4): 0.64500564
• Log P: 3.1327446
• Molar Refractivity: 126.7591 cm^3
• Polarizability: 40.876057 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7