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

• ChemBase ID: 541004
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1nccnc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCc2cnccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O/c24-18-17(23-8-5-14-13-21-11-12-22-14)15-3-1-2-4-16(15)19(18)6-9-20-10-7-19/h1-4,11-13,17-18,20,23-24H,5-10H2/t17-,18+/m1/s1
• InChIKey: FKSRGWYJPSPOMN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912149
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.0444965
• LogD (pH = 7.4): -3.6768982
• Log P: 0.21155761
• Molar Refractivity: 92.8242 cm^3
• Polarizability: 36.759876 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.26
• LOG S: -0.78
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4