(2R,3R)-1'-(furan-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 542695
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1cocc1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-21-20(24-11-4-1-5-12-24)18-6-2-3-7-19(18)23(21)9-13-25(14-10-23)22(27)17-8-15-28-16-17/h1-4,6-8,15-16,20-21,26H,5,9-14H2/t20-,21+/m1/s1
• InChIKey: XYLSIACJXARZFX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(furan-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(furan-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(3-furoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90195835
• LogD (pH = 7.4): 0.74221957
• Log P: 2.2357068
• Molar Refractivity: 109.4973 cm^3
• Polarizability: 41.432316 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.913219

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.43
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2