(1R,5R)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 439105
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: N1(C(=O)c2ncn[nH]2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1[nH]ncn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C15H23N5O/c21-15(14-16-10-17-18-14)20-8-12-4-5-13(9-20)19(7-12)6-11-2-1-3-11/h10-13H,1-9H2,(H,16,17,18)/t12-,13-/m1/s1
• InChIKey: YBRJIDUMABBJRS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(2H-1,2,4-triazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1H-1,2,4-triazol-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9904475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6432198
• LogD (pH = 7.4): -1.0778353
• Log P: -1.0443825
• Molar Refractivity: 81.683 cm^3
• Polarizability: 30.560425 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -1.81
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3