(2R,3R)-3-amino-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 862906
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c3nccnc3ccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cccc3c1nccn3)cccc2
• InChI: InChI=1S/C22H22N4O2/c23-18-14-4-1-2-6-16(14)22(20(18)27)8-12-26(13-9-22)21(28)15-5-3-7-17-19(15)25-11-10-24-17/h1-7,10-11,18,20,27H,8-9,12-13,23H2/t18-,20+/m1/s1
• InChIKey: YTYFYCMBIXXAAW-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(5-quinoxalinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9702145
• LogD (pH = 7.4): -0.7385441
• Log P: 0.9613136
• Molar Refractivity: 105.2024 cm^3
• Polarizability: 42.066414 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.74
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1