methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate

• ChemBase ID: 336460
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCCC(=O)OC)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCCC(=O)OC)cccc2
• InChI: InChI=1S/C27H33N3O5/c1-3-35-25-24(29-26(33)19-8-7-15-28-18-19)20-9-4-5-10-21(20)27(25)13-16-30(17-14-27)22(31)11-6-12-23(32)34-2/h4-5,7-10,15,18,24-25H,3,6,11-14,16-17H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: IHHDVURUILIQHW-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[(2R,3R)-2-ethoxy-3-(pyridine-3-amido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-5-oxopentanoate
• Synonyms: methyl 5-{(2R*,3R*)-2-ethoxy-3-[(3-pyridinylcarbonyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6468626
• LogD (pH = 7.4): 1.6518508
• Log P: 1.6519152
• Molar Refractivity: 130.8601 cm^3
• Polarizability: 50.70534 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.32
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 6