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

• ChemBase ID: 359410
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1nc(cs1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1scc(n1)C(C)C)cccc2
• InChI: InChI=1S/C26H31N3O3S/c1-17(2)20-16-33-22(27-20)15-29-12-10-26(11-13-29)19-8-5-4-7-18(19)23(24(26)31-3)28-25(30)21-9-6-14-32-21/h4-9,14,16-17,23-24H,10-13,15H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: MWASKZPALOKNOD-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.927813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.453198
• LogD (pH = 7.4): 3.1911788
• Log P: 3.7621312
• Molar Refractivity: 129.0656 cm^3
• Polarizability: 49.772964 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -5.83
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4