(2R,3R)-1'-(1-benzofuran-5-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 774665
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C24H28N2O2/c1-25(2)22-19-5-3-4-6-20(19)24(23(22)27)10-12-26(13-11-24)16-17-7-8-21-18(15-17)9-14-28-21/h3-9,14-15,22-23,27H,10-13,16H2,1-2H3/t22-,23+/m1/s1
• InChIKey: YSECVTGBPVNGQF-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6429439
• LogD (pH = 7.4): 0.71220654
• Log P: 3.253637
• Molar Refractivity: 112.3913 cm^3
• Polarizability: 44.895367 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -4.15
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3