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

• ChemBase ID: 325032
• Molecular Formular: C27H30N2O3S
• Molecular Mass: 462.6037
• Monoisotopic Mass: 462.19771383
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C27H30N2O3S/c1-31-25-24(28-26(30)23-8-5-17-32-23)21-6-3-4-7-22(21)27(25)13-15-29(16-14-27)18-19-9-11-20(33-2)12-10-19/h3-12,17,24-25H,13-16,18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: ANULODDHGKVZGR-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4699004
• LogD (pH = 7.4): 3.2319624
• Log P: 4.283497
• Molar Refractivity: 133.4962 cm^3
• Polarizability: 51.430584 Å^3
• Polar Surface Area: 54.71 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: 4.26
• LOG S: -5.87
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4