N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 729592
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
• InChI: InChI=1S/C28H30N4O4/c1-19-16-30-23(17-29-19)27(34)32-14-12-28(13-15-32)22-11-7-6-10-21(22)25(26(28)35-2)31-24(33)18-36-20-8-4-3-5-9-20/h3-11,16-17,25-26H,12-15,18H2,1-2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: AQWIJNANWZWISC-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-2-pyrazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.28408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6962318
• LogD (pH = 7.4): 1.6962283
• Log P: 1.6962334
• Molar Refractivity: 133.8728 cm^3
• Polarizability: 51.868843 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -5.46
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5