(1R,5S,6S)-6-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 368604
• Molecular Formular: C13H20N4S
• Molecular Mass: 264.3897
• Monoisotopic Mass: 264.14086766
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2nccs2)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C13H20N4S/c1-6-18-13(15-1)17-4-2-16(3-5-17)9-12-10-7-14-8-11(10)12/h1,6,10-12,14H,2-5,7-9H2/t10-,11+,12+
• InChIKey: OKRNIJMHMVYYMS-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0740848
• LogD (pH = 7.4): -3.184256
• Log P: 0.7528934
• Molar Refractivity: 74.1318 cm^3
• Polarizability: 28.519892 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -0.09
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3