N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 690880
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1nocc1
• Canonical SMILES: O=C(c1nocc1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H24N4O3/c28-22(19-7-13-30-27-19)26-20-17-5-1-2-6-18(17)23(8-11-24-12-9-23)21(20)29-15-16-4-3-10-25-14-16/h1-7,10,13-14,20-21,24H,8-9,11-12,15H2,(H,26,28)/t20-,21+/m1/s1
• InChIKey: BOFHCORUQZAOEN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.906388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5345612
• LogD (pH = 7.4): -0.77468234
• Log P: 1.6554003
• Molar Refractivity: 111.9648 cm^3
• Polarizability: 42.933456 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -1.72
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5