N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-5-carboxamide

• ChemBase ID: 471302
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: [C@H]1(NC(=O)c2c3c(nccc3)ccc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1cccc2c1cccn2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H23N3O2/c27-21-20(17-5-1-2-8-18(17)23(21)10-13-24-14-11-23)26-22(28)16-6-3-9-19-15(16)7-4-12-25-19/h1-9,12,20-21,24,27H,10-11,13-14H2,(H,26,28)/t20-,21+/m1/s1
• InChIKey: WODYOYKBDDWUCY-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-5-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-5-carboxamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1968334
• LogD (pH = 7.4): -0.26112428
• Log P: 2.00204
• Molar Refractivity: 107.6092 cm^3
• Polarizability: 42.967144 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.49
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2