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

• ChemBase ID: 502166
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2sccc2)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H23N3S/c1-2-12(19-7-1)10-17-3-5-18(6-4-17)11-15-13-8-16-9-14(13)15/h1-2,7,13-16H,3-6,8-11H2/t13-,14+,15+
• InChIKey: BTSCNPLILYNLCJ-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1343865
• LogD (pH = 7.4): -3.3221164
• Log P: 1.1560849
• Molar Refractivity: 80.4541 cm^3
• Polarizability: 31.629322 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: -0.53
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4