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

• ChemBase ID: 611409
• Molecular Formular: C26H28N4O4S
• Molecular Mass: 492.58992
• Monoisotopic Mass: 492.1831264
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)COc3ccccc3)cccc4)CC2)c(nns1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1snnc1C)cccc2
• InChI: InChI=1S/C26H28N4O4S/c1-17-23(35-29-28-17)25(32)30-14-12-26(13-15-30)20-11-7-6-10-19(20)22(24(26)33-2)27-21(31)16-34-18-8-4-3-5-9-18/h3-11,22,24H,12-16H2,1-2H3,(H,27,31)/t22-,24+/m1/s1
• InChIKey: NWMZZACSUZCLNJ-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4669046
• LogD (pH = 7.4): 2.466895
• Log P: 2.4669049
• Molar Refractivity: 132.6407 cm^3
• Polarizability: 50.62853 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -5.2
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5