N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 325796
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCC)NC(=O)CC
• InChI: InChI=1S/C27H36N2O4/c1-3-24(31)28-25-22-7-5-6-8-23(22)27(26(25)32-4-2)13-15-29(16-14-27)19-20-9-11-21(12-10-20)33-18-17-30/h5-12,25-26,30H,3-4,13-19H2,1-2H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: RVMUOKXHTJUTOJ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[4-(2-hydroxyethoxy)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12644322
• LogD (pH = 7.4): 1.8869637
• Log P: 2.950429
• Molar Refractivity: 129.8069 cm^3
• Polarizability: 50.800823 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -4.22
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6