N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase ID: 448171
• Molecular Formular: C27H29FN2O3S
• Molecular Mass: 480.5941632
• Monoisotopic Mass: 480.18829202
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C27H29FN2O3S/c1-32-19-10-9-18(22(28)16-19)17-30-13-11-27(12-14-30)21-7-4-3-6-20(21)24(25(27)33-2)29-26(31)23-8-5-15-34-23/h3-10,15-16,24-25H,11-14,17H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: UZCGBSAWPLNQJD-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(2-fluoro-4-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.809451
• LogD (pH = 7.4): 3.5828161
• Log P: 4.492945
• Molar Refractivity: 131.9159 cm^3
• Polarizability: 50.526077 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.47
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4