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

• ChemBase ID: 735849
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1ncccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCc2ccccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3O/c24-19-18(23-12-8-15-5-3-4-11-22-15)16-6-1-2-7-17(16)20(19)9-13-21-14-10-20/h1-7,11,18-19,21,23-24H,8-10,12-14H2/t18-,19+/m1/s1
• InChIKey: YIBRQEROKOKQJJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.878253
• LogD (pH = 7.4): -2.5812957
• Log P: 1.4292301
• Molar Refractivity: 94.9811 cm^3
• Polarizability: 37.669548 Å^3
• Polar Surface Area: 57.18 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: 1.26
• LOG S: -0.33
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4