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

• ChemBase ID: 324444
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)CC(C)C)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-21(2)20-22-11-13-23(14-12-22)30(36)34-18-15-31(16-19-34)25-9-5-4-8-24(25)27(28(31)37-3)33-29(35)26-10-6-7-17-32-26/h4-14,17,21,27-28H,15-16,18-20H2,1-3H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: VZJVYODPNAYIOJ-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[4-(2-methylpropyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[4-(2-methylpropyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(4-isobutylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.529958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.809367
• LogD (pH = 7.4): 4.809381
• Log P: 4.8093843
• Molar Refractivity: 144.9384 cm^3
• Polarizability: 55.537964 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -7.44
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4