N-cyclopentyl-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide

• ChemBase ID: 529349
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1(nnc(n1)C)C12CC3(NC(C(=O)NC4CCCC4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)C)NC1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-13(18(27)21-17-5-3-4-6-17)22-19-8-15-7-16(9-19)11-20(10-15,12-19)26-24-14(2)23-25-26/h13,15-17,22H,3-12H2,1-2H3,(H,21,27)
• InChIKey: CSLSMOKXFQPMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide
• IUPAC Traditional name: N-cyclopentyl-2-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide
• Synonyms: N-cyclopentyl-2-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4368143
• LogD (pH = 7.4): -0.18809347
• Log P: 1.8269898
• Molar Refractivity: 115.2475 cm^3
• Polarizability: 40.048885 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.86
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5