N-[(2R,3R)-1'-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 328951
• Molecular Formular: C28H26FN3O3
• Molecular Mass: 471.5227432
• Monoisotopic Mass: 471.19581993
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)/C=C/c1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C28H26FN3O3/c29-21-7-3-5-19(17-21)10-11-24(33)32-15-12-28(13-16-32)23-9-2-1-8-22(23)25(26(28)34)31-27(35)20-6-4-14-30-18-20/h1-11,14,17-18,25-26,34H,12-13,15-16H2,(H,31,35)/b11-10+/t25-,26+/m1/s1
• InChIKey: QNPJLHYUVRKREX-OAYWMPHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-1'-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.733736
• LogD (pH = 7.4): 2.7387245
• Log P: 2.738789
• Molar Refractivity: 131.7295 cm^3
• Polarizability: 49.722607 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -6.58
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4