(1R,5S,6R)-N-(furan-2-ylmethyl)-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 512727
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1occc1)CN(C2)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccnc2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C21H21N3O2/c25-21(23-10-15-4-3-9-26-15)20-17-12-24(13-18(17)20)11-14-7-8-22-19-6-2-1-5-16(14)19/h1-9,17-18,20H,10-13H2,(H,23,25)/t17-,18+,20+
• InChIKey: BWOHVWJWCIPOSF-RUYXUALKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-N-(furan-2-ylmethyl)-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-N-(furan-2-ylmethyl)-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-(2-furylmethyl)-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5629281
• LogD (pH = 7.4): -0.067262925
• Log P: 1.7239435
• Molar Refractivity: 98.5653 cm^3
• Polarizability: 39.413986 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.66
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5