N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 454917
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1n[nH]c(c1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)C)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-17(2)21-15-18(28-29-21)16-30-12-10-26(11-13-30)20-8-5-4-7-19(20)23(24(26)32-3)27-25(31)22-9-6-14-33-22/h4-9,14-15,17,23-24H,10-13,16H2,1-3H3,(H,27,31)(H,28,29)/t23-,24+/m1/s1
• InChIKey: FBWRDJFMKVSEEG-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• Synonyms: N-{(2R*,3R*)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.065653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80714005
• LogD (pH = 7.4): 2.5476637
• Log P: 3.127992
• Molar Refractivity: 128.0478 cm^3
• Polarizability: 48.802105 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -5.62
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4