N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]azepan-4-amine

• ChemBase ID: 684451
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: C12(n3ncnc3)CC3(C(=O)N4CCC(N(C)C)CCC4)CC(C2)CC(C1)C3
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)C12CC3CC(C1)CC(C2)(C3)n1ncnc1)C
• InChI: InChI=1S/C21H33N5O/c1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h14-18H,3-13H2,1-2H3
• InChIKey: QBUVRXWFBDCIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.9547422
• LogD (pH = 7.4): -0.8825716
• Log P: 1.4823107
• Molar Refractivity: 117.6559 cm^3
• Polarizability: 41.06563 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.31
• LOG S: -3.03
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4