N-[(2R,3R)-1'-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 460071
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)Cn1nc(cc1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C28H33N5O3/c1-3-24(34)30-26-22-8-4-5-9-23(22)28(27(26)36-19-21-7-6-13-29-17-21)11-15-32(16-12-28)25(35)18-33-14-10-20(2)31-33/h4-10,13-14,17,26-27H,3,11-12,15-16,18-19H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: BFYDDSYIONJAOD-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(3-methylpyrazol-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6233882
• LogD (pH = 7.4): 1.683584
• Log P: 1.6844213
• Molar Refractivity: 147.4109 cm^3
• Polarizability: 52.77124 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -5.43
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6