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

• ChemBase ID: 326406
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCN(C1CCCC1)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCN(C1CCCC1)C
• InChI: InChI=1S/C22H35N3O/c1-24(17-7-3-4-8-17)15-16-25(2)20-18-9-5-6-10-19(18)22(21(20)26)11-13-23-14-12-22/h5-6,9-10,17,20-21,23,26H,3-4,7-8,11-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: HAXHXOOOCZSCFB-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5634995
• LogD (pH = 7.4): -2.514153
• Log P: 2.360339
• Molar Refractivity: 108.0752 cm^3
• Polarizability: 42.75037 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5