(2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 411550
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1ncc(cc1)CC)cccc3)CCNCC2
• Canonical SMILES: CCc1ccc(nc1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H27N3O/c1-2-15-7-8-16(23-13-15)14-24-19-17-5-3-4-6-18(17)21(20(19)25)9-11-22-12-10-21/h3-8,13,19-20,22,24-25H,2,9-12,14H2,1H3/t19-,20+/m1/s1
• InChIKey: JVBVQXFIHIHSMX-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[(5-ethyl-2-pyridinyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911517
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.080922
• LogD (pH = 7.4): -0.502042
• Log P: 2.1502073
• Molar Refractivity: 99.9239 cm^3
• Polarizability: 39.5114 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: 2.25
• LOG S: -1.27
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4