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

• ChemBase ID: 320787
• Molecular Formular: C25H32N2O2S2
• Molecular Mass: 456.66378
• Monoisotopic Mass: 456.19052027
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)C1CCSCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)C1CCSCC1)cccc2
• InChI: InChI=1S/C25H32N2O2S2/c1-29-24-23(26-22(28)17-19-5-4-14-31-19)20-6-2-3-7-21(20)25(24)10-12-27(13-11-25)18-8-15-30-16-9-18/h2-7,14,18,23-24H,8-13,15-17H2,1H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: PDTHGPIUZMVCAV-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17288482
• LogD (pH = 7.4): 1.2051885
• Log P: 3.6162667
• Molar Refractivity: 129.1282 cm^3
• Polarizability: 50.48966 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -5.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4