N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 370774
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)CC(C)(C)C)cccc2
• InChI: InChI=1S/C27H36N2O3/c1-26(2,3)19-29-16-14-27(15-17-29)22-13-9-8-12-21(22)24(25(27)31-4)28-23(30)18-32-20-10-6-5-7-11-20/h5-13,24-25H,14-19H2,1-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: HGKWRSIIEOXADM-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(2R*,3R*)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7461708
• LogD (pH = 7.4): 1.9470477
• Log P: 4.155593
• Molar Refractivity: 127.1677 cm^3
• Polarizability: 50.195236 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: 4.52
• LOG S: -4.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6