methyl 4-[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate

• ChemBase ID: 358056
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)OC)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-4-23(30)28-24-21-8-6-7-9-22(21)27(25(24)33-5-2)14-16-29(17-15-27)18-19-10-12-20(13-11-19)26(31)32-3/h6-13,24-25H,4-5,14-18H2,1-3H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: JFDFDWHYCSLCAR-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• IUPAC Traditional name: methyl 4-[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• Synonyms: methyl 4-{[(2R*,3R*)-2-ethoxy-3-(propionylamino)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98538274
• LogD (pH = 7.4): 2.74706
• Log P: 3.8016791
• Molar Refractivity: 129.0767 cm^3
• Polarizability: 50.240242 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4