(1R,5S,6S)-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 680511
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c26-20(18-16-11-22-12-17(16)18)24-7-3-15(4-8-24)19-23-6-9-25(19)13-14-2-1-5-21-10-14/h1-2,5-6,9-10,15-18,22H,3-4,7-8,11-13H2/t16-,17+,18+
• InChIKey: SOAGILXDUWDCTI-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.165665
• LogD (pH = 7.4): -3.1997862
• Log P: -0.09750225
• Molar Refractivity: 99.174 cm^3
• Polarizability: 38.403973 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.47
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4