(1R,5S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 505598
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nnc([nH]1)C)CN(C2)C/C=C/c1occc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C/C=C/c1ccco1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-19-15(21-20-11)8-18-17(23)16-13-9-22(10-14(13)16)6-2-4-12-5-3-7-24-12/h2-5,7,13-14,16H,6,8-10H2,1H3,(H,18,23)(H,19,20,21)/b4-2+/t13-,14+,16+
• InChIKey: YQHWLIMNXBGQOZ-CPKSNMHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-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-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[(2E)-3-(2-furyl)prop-2-en-1-yl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1274576
• LogD (pH = 7.4): -1.3691473
• Log P: -0.706486
• Molar Refractivity: 91.9013 cm^3
• Polarizability: 34.03752 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.94
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6