(2R,3R)-3-(morpholin-4-yl)-1'-(1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 402495
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)C(=O)c1ccc[nH]1)cccc2
• InChI: InChI=1S/C22H27N3O3/c26-20-19(24-12-14-28-15-13-24)16-4-1-2-5-17(16)22(20)7-10-25(11-8-22)21(27)18-6-3-9-23-18/h1-6,9,19-20,23,26H,7-8,10-15H2/t19-,20+/m1/s1
• InChIKey: JTIURQYXKRTWFC-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(morpholin-4-yl)-1'-(1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(morpholin-4-yl)-1'-(1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(4-morpholinyl)-1'-(1H-pyrrol-2-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54576576
• LogD (pH = 7.4): 0.9877553
• Log P: 1.2324941
• Molar Refractivity: 107.5901 cm^3
• Polarizability: 41.37252 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.46
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 2