N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 572640
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: [C@H]1(NC(=O)c2cc(n3nccc3)ccc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2cccc(c2)n2cccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-21-20(18-7-1-2-8-19(18)23(21)9-12-24-13-10-23)26-22(29)16-5-3-6-17(15-16)27-14-4-11-25-27/h1-8,11,14-15,20-21,24,28H,9-10,12-13H2,(H,26,29)/t20-,21+/m1/s1
• InChIKey: UZCYRCWDIDXNJA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2673956
• LogD (pH = 7.4): -0.332946
• Log P: 1.9302039
• Molar Refractivity: 112.0496 cm^3
• Polarizability: 43.407154 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.62
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3