(2R,3R)-3-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 389777
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc3c(OCO3)cc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O3/c1-24(13-15-6-7-18-19(12-15)27-14-26-18)20-16-4-2-3-5-17(16)22(21(20)25)8-10-23-11-9-22/h2-7,12,20-21,23,25H,8-11,13-14H2,1H3/t20-,21+/m1/s1
• InChIKey: GECBGXRSEHGHPN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6302044
• LogD (pH = 7.4): -0.9302122
• Log P: 2.3346992
• Molar Refractivity: 104.0224 cm^3
• Polarizability: 41.08722 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -2.78
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3