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

• ChemBase ID: 563950
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C19H21N3O2/c20-16-14-5-1-2-6-15(14)19(17(16)23)7-10-22(11-8-19)18(24)13-4-3-9-21-12-13/h1-6,9,12,16-17,23H,7-8,10-11,20H2/t16-,17+/m1/s1
• InChIKey: YMWJUUCCJQRZAP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(pyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(pyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(3-pyridinylcarbonyl)-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): -2.5186617
• LogD (pH = 7.4): -1.2821118
• Log P: 0.41780862
• Molar Refractivity: 91.6531 cm^3
• Polarizability: 35.428577 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: -0.08
• LOG S: -2.8
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 1