N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 695481
• Molecular Formular: C25H26N4O3S2
• Molecular Mass: 494.62894
• Monoisotopic Mass: 494.14463271
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CSc1nc(cs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1cccnc1)CSc1scc(n1)C
• InChI: InChI=1S/C25H26N4O3S2/c1-16-14-33-24(27-16)34-15-20(30)29-11-8-25(9-12-29)19-7-3-2-6-18(19)21(22(25)31)28-23(32)17-5-4-10-26-13-17/h2-7,10,13-14,21-22,31H,8-9,11-12,15H2,1H3,(H,28,32)/t21-,22+/m1/s1
• InChIKey: QEJKDHNCNAJALO-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-((2R*,3R*)-2-hydroxy-1'-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6974338
• LogD (pH = 7.4): 1.702461
• Log P: 1.7025262
• Molar Refractivity: 132.7755 cm^3
• Polarizability: 51.03241 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -5.62
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5