(1R,5S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 496057
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)C/C=C/c1occc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C/C=C/c1ccco1)NCc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c23-19(21-11-14-4-1-7-20-10-14)18-16-12-22(13-17(16)18)8-2-5-15-6-3-9-24-15/h1-7,9-10,16-18H,8,11-13H2,(H,21,23)/b5-2+/t16-,17+,18+
• InChIKey: QHZXFSJXOXYVSJ-DPTVCVPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[(2E)-3-(2-furyl)prop-2-en-1-yl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5342687
• LogD (pH = 7.4): 0.2953174
• Log P: 0.9585321
• Molar Refractivity: 92.8057 cm^3
• Polarizability: 35.411617 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -1.03
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6