N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 726338
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1n(c3cc(ccc3)C)ccn1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1nccn1c1cccc(c1)C)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-21-7-5-8-22(19-21)34-17-14-31-26(34)20-33-15-12-30(13-16-33)24-10-4-3-9-23(24)27(28(30)36-2)32-29(35)25-11-6-18-37-25/h3-11,14,17-19,27-28H,12-13,15-16,20H2,1-2H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: YDMSRRHFVYXOPB-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• Synonyms: N-((2R*,3R*)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.119552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9819057
• LogD (pH = 7.4): 3.642166
• Log P: 4.005032
• Molar Refractivity: 153.0539 cm^3
• Polarizability: 55.39904 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -6.59
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5