N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 481757
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(Cl)ccc1O)cccc2
• InChI: InChI=1S/C25H31ClN2O3/c1-3-22(30)27-23-19-7-5-6-8-20(19)25(24(23)31-4-2)11-13-28(14-12-25)16-17-15-18(26)9-10-21(17)29/h5-10,15,23-24,29H,3-4,11-14,16H2,1-2H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: TWPNEQSMPPUWEF-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.747626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0169973
• LogD (pH = 7.4): 2.5542557
• Log P: 2.9177663
• Molar Refractivity: 123.8371 cm^3
• Polarizability: 48.282818 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -4.97
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3