(1R,5S,6S)-6-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 820213
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: c1(nc(c2nc(sc2)C)nn1CCCC)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)c1csc(n1)C
• InChI: InChI=1S/C15H21N5S/c1-3-4-5-20-15(13-10-6-16-7-11(10)13)18-14(19-20)12-8-21-9(2)17-12/h8,10-11,13,16H,3-7H2,1-2H3/t10-,11+,13+
• InChIKey: RSLQCBLCYHEQIF-PJXYFTJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[2-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2175012
• LogD (pH = 7.4): -0.9191601
• Log P: 2.1461413
• Molar Refractivity: 105.5086 cm^3
• Polarizability: 32.573658 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.94
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5