(2R,3R)-3-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 523609
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCn1nccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCn2cccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C18H24N4O/c23-17-16(20-11-13-22-12-3-8-21-22)14-4-1-2-5-15(14)18(17)6-9-19-10-7-18/h1-5,8,12,16-17,19-20,23H,6-7,9-11,13H2/t16-,17+/m1/s1
• InChIKey: HKQNSMXIJXHDOM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[2-(pyrazol-1-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.2537713
• LogD (pH = 7.4): -2.6965852
• Log P: 0.83352566
• Molar Refractivity: 101.3406 cm^3
• Polarizability: 35.356037 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -1.35
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4