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

• ChemBase ID: 460965
• Molecular Formular: C26H34N2O4S
• Molecular Mass: 470.62416
• Monoisotopic Mass: 470.22392858
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C26H34N2O4S/c1-4-32-21-11-7-8-18(24(21)30)16-28-14-12-26(13-15-28)20-10-6-5-9-19(20)23(25(26)31-2)27-22(29)17-33-3/h5-11,23,25,30H,4,12-17H2,1-3H3,(H,27,29)/t23-,25+/m1/s1
• InChIKey: HQTDCMCBLMRTCT-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.713018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.098139025
• LogD (pH = 7.4): 1.2680554
• Log P: 2.3766854
• Molar Refractivity: 133.3488 cm^3
• Polarizability: 52.00816 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -4.69
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4