N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase ID: 497744
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@H]1(NC(=O)c2cnc(cc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(nc2)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-7-8-15(13-23-14)20(25)24-18-16-5-3-4-6-17(16)21(19(18)26-2)9-11-22-12-10-21/h3-8,13,18-19,22H,9-12H2,1-2H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: CPNSNHNWNAHTON-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyridine-3-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8471863
• LogD (pH = 7.4): -1.1182764
• Log P: 1.4012096
• Molar Refractivity: 100.8737 cm^3
• Polarizability: 39.108368 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.57
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3