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

• ChemBase ID: 361583
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1cc(OCC)ccc1)CC2
• Canonical SMILES: CCOc1cccc(c1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)C(C)C
• InChI: InChI=1S/C27H36N2O3/c1-5-32-21-10-8-9-20(17-21)18-29-15-13-27(14-16-29)23-12-7-6-11-22(23)24(25(27)31-4)28-26(30)19(2)3/h6-12,17,19,24-25H,5,13-16,18H2,1-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: RARFPHWWSCGTGD-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3876587
• LogD (pH = 7.4): 3.1521368
• Log P: 4.1835175
• Molar Refractivity: 128.0891 cm^3
• Polarizability: 50.19074 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: 4.15
• LOG S: -5.19
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3