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

• ChemBase ID: 532378
• Molecular Formular: C27H36N2O3S
• Molecular Mass: 468.65134
• Monoisotopic Mass: 468.24466402
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H36N2O3S/c1-18-19(2)23(31-3)11-10-20(18)16-29-14-12-27(13-15-29)22-9-7-6-8-21(22)25(26(27)32-4)28-24(30)17-33-5/h6-11,25-26H,12-17H2,1-5H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: JDLRIUUCSQQVMK-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(4-methoxy-2,3-dimethylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.425402
• LogD (pH = 7.4): 3.1895778
• Log P: 4.2236047
• Molar Refractivity: 136.7017 cm^3
• Polarizability: 53.095776 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4