(2R)-2-amino-4-methyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide

• ChemBase ID: 790093
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)[C@@H](CC(C)C)N)CC(C1)CC(C2)C3
• Canonical SMILES: CC(C[C@H](C(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)N)C
• InChI: InChI=1S/C18H30N6O/c1-11(2)4-15(19)16(25)20-17-6-13-5-14(7-17)9-18(8-13,10-17)24-22-12(3)21-23-24/h11,13-15H,4-10,19H2,1-3H3,(H,20,25)/t13?,14?,15-,17?,18?/m1/s1
• InChIKey: FSQCUEMMJHOUGH-SYQKBPBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-methyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide
• IUPAC Traditional name: (2R)-2-amino-4-methyl-N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide
• Synonyms: N~1~-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3692491
• LogD (pH = 7.4): 0.31262988
• Log P: 1.3802055
• Molar Refractivity: 107.7333 cm^3
• Polarizability: 37.17508 Å^3
• Polar Surface Area: 98.72 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: 1.02
• LOG S: -2.6
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5