N-[(2R,3R)-1'-[(3-chlorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 476793
• Molecular Formular: C27H29ClN2O2S
• Molecular Mass: 481.04936
• Monoisotopic Mass: 480.16382686
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc(c1)Cl)cccc2
• InChI: InChI=1S/C27H29ClN2O2S/c1-32-26-25(29-24(31)17-21-8-5-15-33-21)22-9-2-3-10-23(22)27(26)11-13-30(14-12-27)18-19-6-4-7-20(28)16-19/h2-10,15-16,25-26H,11-14,17-18H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: YFCMWBXRFUPSQH-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(3-chlorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(3-chlorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(2R*,3R*)-1'-(3-chlorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.104514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3049994
• LogD (pH = 7.4): 4.0705547
• Log P: 5.0921245
• Molar Refractivity: 134.0925 cm^3
• Polarizability: 52.243855 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -6.35
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5