N-[(2R,3R)-1'-(furan-3-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 333956
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cocc1)cccc2
• InChI: InChI=1S/C24H30N2O5/c1-3-20(27)25-21-18-6-4-5-7-19(18)24(22(21)31-15-14-29-2)9-11-26(12-10-24)23(28)17-8-13-30-16-17/h4-8,13,16,21-22H,3,9-12,14-15H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: PJKMIOJHPPVNPC-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(furan-3-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(furan-3-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(3-furoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.27
• LOG S: -4.31
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 116.1888 cm^3
• Polarizability: 44.721737 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.908848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8912599
• LogD (pH = 7.4): 1.8912588
• Log P: 1.89126