N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 328987
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 461.17731274
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1cccnc1)CCc1cccs1
• InChI: InChI=1S/C26H27N3O3S/c30-22(10-9-19-6-4-16-33-19)29-14-11-26(12-15-29)21-8-2-1-7-20(21)23(24(26)31)28-25(32)18-5-3-13-27-17-18/h1-8,13,16-17,23-24,31H,9-12,14-15H2,(H,28,32)/t23-,24+/m1/s1
• InChIKey: WJJPGNFCLSTYLI-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-hydroxy-1'-[3-(2-thienyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4233925
• LogD (pH = 7.4): 2.4283805
• Log P: 2.428445
• Molar Refractivity: 127.4637 cm^3
• Polarizability: 48.89145 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -5.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5