N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 430147
• Molecular Formular: C28H31N3O3S
• Molecular Mass: 489.62904
• Monoisotopic Mass: 489.20861287
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)Cc3ccccc3)cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)cccc2
• InChI: InChI=1S/C28H31N3O3S/c1-18-25(35-19(2)29-18)27(33)31-15-13-28(14-16-31)22-12-8-7-11-21(22)24(26(28)34-3)30-23(32)17-20-9-5-4-6-10-20/h4-12,24,26H,13-17H2,1-3H3,(H,30,32)/t24-,26+/m1/s1
• InChIKey: SWCGWZQHSJKZOT-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9773715
• LogD (pH = 7.4): 2.9774585
• Log P: 2.977461
• Molar Refractivity: 136.7516 cm^3
• Polarizability: 52.51564 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -6.8
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4