(2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 354114
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-16-8-5-9-17(28-2)18(16)21(26)24-12-10-22(11-13-24)15-7-4-3-6-14(15)19(23)20(22)25/h3-9,19-20,25H,10-13,23H2,1-2H3/t19-,20+/m1/s1
• InChIKey: XRUJJSACBYVJLI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.611386
• LogD (pH = 7.4): -0.37971914
• Log P: 1.3201385
• Molar Refractivity: 106.7364 cm^3
• Polarizability: 41.368526 Å^3
• Polar Surface Area: 85.02 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: 1.52
• LOG S: -3.29
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 3