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

• ChemBase ID: 406188
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCC(C)C)cccc2
• InChI: InChI=1S/C26H33N3O3/c1-18(2)8-9-22(30)29-16-12-26(13-17-29)21-7-5-4-6-20(21)23(24(26)32-3)28-25(31)19-10-14-27-15-11-19/h4-7,10-11,14-15,18,23-24H,8-9,12-13,16-17H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: PHCONQOYBBNQJO-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.753449
• LogD (pH = 7.4): 2.7564356
• Log P: 2.756474
• Molar Refractivity: 124.2256 cm^3
• Polarizability: 48.07471 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: 2.57
• LOG S: -5.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4