N-[(2R,3R)-2-methoxy-1'-[2-(4-methylphenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 327854
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)COc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-18(2)26(31)28-24-21-7-5-6-8-22(21)27(25(24)32-4)13-15-29(16-14-27)23(30)17-33-20-11-9-19(3)10-12-20/h5-12,18,24-25H,13-17H2,1-4H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: RFUFNOBLHZVTEA-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[2-(4-methylphenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[2-(4-methylphenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(4-methylphenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5171268
• LogD (pH = 7.4): 3.517126
• Log P: 3.5171268
• Molar Refractivity: 127.5392 cm^3
• Polarizability: 49.789364 Å^3
• Polar Surface Area: 67.87 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: 3.2
• LOG S: -4.97
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4