N-[(2R,3R)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 355349
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1cn(nc1C)CC)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-4-33-20-23(21(2)31-33)19-32-16-14-29(15-17-32)25-13-9-8-12-24(25)27(28(29)35-3)30-26(34)18-22-10-6-5-7-11-22/h5-13,20,27-28H,4,14-19H2,1-3H3,(H,30,34)/t27-,28+/m1/s1
• InChIKey: WBCULQTYNTUSMF-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0994835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.765933
• LogD (pH = 7.4): 2.537695
• Log P: 3.4912364
• Molar Refractivity: 150.6413 cm^3
• Polarizability: 53.91277 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -5.9
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5