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

• ChemBase ID: 435568
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC1CCN(CC1)CCO)C)O)CCNCC2
• Canonical SMILES: OCCN1CCC(CC1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H35N3O2/c1-24(16-17-6-12-25(13-7-17)14-15-26)20-18-4-2-3-5-19(18)22(21(20)27)8-10-23-11-9-22/h2-5,17,20-21,23,26-27H,6-16H2,1H3/t20-,21+/m1/s1
• InChIKey: JSMWKHSLCJFQQZ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -9.057275
• LogD (pH = 7.4): -5.4674025
• Log P: 0.7842975
• Molar Refractivity: 110.2043 cm^3
• Polarizability: 43.348083 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.94
• LOG S: -1.72
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5