N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase ID: 334535
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ccncc5)[C@@H]3OC)cccc4)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C27H27N3O4S/c1-17(31)22-15-19(16-35-22)26(33)30-13-9-27(10-14-30)21-6-4-3-5-20(21)23(24(27)34-2)29-25(32)18-7-11-28-12-8-18/h3-8,11-12,15-16,23-24H,9-10,13-14H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: DLRARTPBGUDRBC-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• Synonyms: N-{(2R*,3R*)-1'-[(5-acetyl-3-thienyl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.446903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2014606
• LogD (pH = 7.4): 2.2044466
• Log P: 2.204485
• Molar Refractivity: 133.8113 cm^3
• Polarizability: 50.690666 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -5.76
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4