2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetamide

• ChemBase ID: 749928
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)Cc4cn(cc4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C19H26N6O/c1-13-21-23-25(22-13)19-9-15-5-16(10-19)8-18(7-15,12-19)20-17(26)6-14-3-4-24(2)11-14/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,20,26)
• InChIKey: OZAHAEBAEDLHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetamide
• IUPAC Traditional name: N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6094294
• LogD (pH = 7.4): 1.6094295
• Log P: 1.6094295
• Molar Refractivity: 110.5835 cm^3
• Polarizability: 37.347656 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -5.36
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4