(1R,5S,6S)-6-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 387187
• Molecular Formular: C18H28N8
• Molecular Mass: 356.46852
• Monoisotopic Mass: 356.24369294
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cncn1
• InChI: InChI=1S/C18H28N8/c1-2-26-17(10-25-12-20-11-21-25)22-23-18(26)13-3-5-24(6-4-13)9-16-14-7-19-8-15(14)16/h11-16,19H,2-10H2,1H3/t14-,15+,16+
• InChIKey: KJJMSBAAQLTUFN-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -7.5268745
• LogD (pH = 7.4): -6.143058
• Log P: -0.89508
• Molar Refractivity: 113.9718 cm^3
• Polarizability: 38.205544 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -1.76
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6