1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol

• ChemBase ID: 678418
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(O)CNCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCNCC(C1)O
• InChI: InChI=1S/C14H24N6O2/c15-10-1-3-11(4-2-10)20-9-13(17-18-20)14(22)19-6-5-16-7-12(21)8-19/h9-12,16,21H,1-8,15H2/t10-,11+,12?
• InChIKey: PLJUOBBNFYCBMD-FOSCPWQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol
• Synonyms: 1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.6293902
• LogD (pH = 7.4): -4.6091347
• Log P: -1.1565204
• Molar Refractivity: 92.8773 cm^3
• Polarizability: 31.551067 Å^3
• Polar Surface Area: 109.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -3.01
• LOG S: -0.19
• Polar Surface Area: 109.3 Å^2
• Rotatable Bonds: 2