N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 332917
• Molecular Formular: C27H31ClN2O3S
• Molecular Mass: 499.06464
• Monoisotopic Mass: 498.17439154
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC1=Cc3c(OC1)ccc(c3)Cl)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C27H31ClN2O3S/c1-32-26-25(29-24(31)17-34-2)21-5-3-4-6-22(21)27(26)9-11-30(12-10-27)15-18-13-19-14-20(28)7-8-23(19)33-16-18/h3-8,13-14,25-26H,9-12,15-17H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: QZPMWIDJAPBUNX-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9608665
• LogD (pH = 7.4): 2.6987104
• Log P: 3.8918893
• Molar Refractivity: 139.5381 cm^3
• Polarizability: 54.208347 Å^3
• Polar Surface Area: 50.8 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: 4.15
• LOG S: -5.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4