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

• ChemBase ID: 315184
• Molecular Formular: C28H29N3O5
• Molecular Mass: 487.54696
• Monoisotopic Mass: 487.21072104
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1c(cc(cc1)OC)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1O)OC)cccc2
• InChI: InChI=1S/C28H29N3O5/c1-35-18-10-11-20(23(32)17-18)27(34)31-15-12-28(13-16-31)21-8-4-3-7-19(21)24(25(28)36-2)30-26(33)22-9-5-6-14-29-22/h3-11,14,17,24-25,32H,12-13,15-16H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: ISNUEYKYXZHYDK-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.090415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.307448
• LogD (pH = 7.4): 3.2286272
• Log P: 3.30857
• Molar Refractivity: 134.5907 cm^3
• Polarizability: 51.3895 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.7
• LOG S: -6.02
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3