N-[(2R,3R)-1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase ID: 428263
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCn1nc(cc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCn1nc(cc1C)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-19-18-20(2)33(31-19)15-10-24(34)32-16-11-28(12-17-32)23-7-5-4-6-22(23)25(26(28)36-3)30-27(35)21-8-13-29-14-9-21/h4-9,13-14,18,25-26H,10-12,15-17H2,1-3H3,(H,30,35)/t25-,26+/m1/s1
• InChIKey: VRVUNIVNJAKUEH-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• Synonyms: N-{(2R*,3R*)-1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8724165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5441055
• LogD (pH = 7.4): 1.5500842
• Log P: 1.5501609
• Molar Refractivity: 148.691 cm^3
• Polarizability: 52.483818 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -5.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5