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

• ChemBase ID: 690303
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCOC)C)O)CCNCC2
• Canonical SMILES: COCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C18H28N2O2/c1-20(12-5-13-22-2)16-14-6-3-4-7-15(14)18(17(16)21)8-10-19-11-9-18/h3-4,6-7,16-17,19,21H,5,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BXUTXQWOLSPBAI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.482294
• LogD (pH = 7.4): -3.0561147
• Log P: 0.9999769
• Molar Refractivity: 89.5518 cm^3
• Polarizability: 35.25385 Å^3
• Polar Surface Area: 44.73 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: 1.37
• LOG S: -1.58
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5