methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate

• ChemBase ID: 824306
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)CCC(=O)OC)O)CCNCC2
• Canonical SMILES: COC(=O)CCC1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H32N2O3/c1-27-19(25)7-6-16-8-14-24(15-9-16)20-17-4-2-3-5-18(17)22(21(20)26)10-12-23-13-11-22/h2-5,16,20-21,23,26H,6-15H2,1H3/t20-,21+/m1/s1
• InChIKey: PHLQFODOQXGSDL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate
• IUPAC Traditional name: methyl 3-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}propanoate
• Synonyms: methyl 3-{1-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7688046
• LogD (pH = 7.4): -2.645215
• Log P: 1.8391675
• Molar Refractivity: 105.97 cm^3
• Polarizability: 41.958645 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -2.59
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5