N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 770546
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-15(2)21(29)26-19-16-6-4-5-7-17(16)24(20(19)31-3)8-10-27(11-9-24)22(30)18-14-28-12-13-32-23(28)25-18/h4-7,12-15,19-20H,8-11H2,1-3H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: RQTRIVRTNGNUHB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-[(2R*,3R*)-1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5468
• LogD (pH = 7.4): 2.5468304
• Log P: 2.5468316
• Molar Refractivity: 134.2888 cm^3
• Polarizability: 46.97539 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -5.72
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2