(2R,3R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase ID: 746189
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C)NCc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-23(2)18-16-7-3-4-8-17(16)21(19(18)25)9-11-24(12-10-21)20(26)22-14-15-6-5-13-27-15/h3-8,13,18-19,25H,9-12,14H2,1-2H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: BQNSFPHQFDPGEB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• Synonyms: (2R*,3R*)-3-(dimethylamino)-N-(2-furylmethyl)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.822681
• LogD (pH = 7.4): -0.1513604
• Log P: 1.2717853
• Molar Refractivity: 103.7857 cm^3
• Polarizability: 40.0701 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 3