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

• ChemBase ID: 330502
• Molecular Formular: C24H28F2N2O2
• Molecular Mass: 414.4881264
• Monoisotopic Mass: 414.21188459
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(F)cc(c1)F)cccc2
• InChI: InChI=1S/C24H28F2N2O2/c1-3-21(29)27-22-19-6-4-5-7-20(19)24(23(22)30-2)8-10-28(11-9-24)15-16-12-17(25)14-18(26)13-16/h4-7,12-14,22-23H,3,8-11,15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: JHYDWTXRLXIASR-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0081184
• LogD (pH = 7.4): 2.779818
• Log P: 3.7267983
• Molar Refractivity: 112.7356 cm^3
• Polarizability: 43.30429 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.73
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3