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

• ChemBase ID: 360545
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCN(c1ccccc1)C)cccc3)CCNCC2
• Canonical SMILES: CN(c1ccccc1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H29N3O/c1-25(17-7-3-2-4-8-17)16-15-24-20-18-9-5-6-10-19(18)22(21(20)26)11-13-23-14-12-22/h2-10,20-21,23-24,26H,11-16H2,1H3/t20-,21+/m1/s1
• InChIKey: JQDXEKNUHYCBPE-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -3.2
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): -3.7096531
• LogD (pH = 7.4): -1.2887822
• Log P: 2.5137095
• Molar Refractivity: 106.8658 cm^3
• Polarizability: 41.642914 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.912083
• H Acceptors: 4