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

• ChemBase ID: 828926
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ncccc1C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ncccc1C
• InChI: InChI=1S/C21H27N3O/c1-15-6-5-11-23-18(15)14-24(2)19-16-7-3-4-8-17(16)21(20(19)25)9-12-22-13-10-21/h3-8,11,19-20,22,25H,9-10,12-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: ZGKGRSCABPIYDJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.029889
• LogD (pH = 7.4): -0.492126
• Log P: 2.0886867
• Molar Refractivity: 100.6176 cm^3
• Polarizability: 39.512394 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -0.75
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3