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

• ChemBase ID: 539045
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc(Cl)ccc1)C)O)CCNCC2
• Canonical SMILES: Clc1cccc(c1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H25ClN2O/c1-24(14-15-5-4-6-16(22)13-15)19-17-7-2-3-8-18(17)21(20(19)25)9-11-23-12-10-21/h2-8,13,19-20,23,25H,9-12,14H2,1H3/t19-,20+/m1/s1
• InChIKey: QKKMKQYQOYMGHX-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7499285
• LogD (pH = 7.4): -0.06501719
• Log P: 3.3155105
• Molar Refractivity: 103.0603 cm^3
• Polarizability: 40.49304 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -3.69
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3