(2R,3R)-3-amino-1'-(quinoline-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 338836
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc3c(nc1)cccc3)CC2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C23H23N3O2/c24-20-17-6-2-3-7-18(17)23(21(20)27)9-11-26(12-10-23)22(28)16-13-15-5-1-4-8-19(15)25-14-16/h1-8,13-14,20-21,27H,9-12,24H2/t20-,21+/m1/s1
• InChIKey: AIPASIXMEMLSNN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(quinoline-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(quinoline-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(3-quinolinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1397378
• LogD (pH = 7.4): 0.09326104
• Log P: 1.7931356
• Molar Refractivity: 107.7313 cm^3
• Polarizability: 42.96674 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.33
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 1