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

• ChemBase ID: 365218
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C30H36N2O4/c1-3-27(33)31-28-24-11-6-7-12-25(24)30(29(28)36-20-19-34-2)14-16-32(17-15-30)21-22-9-4-5-10-23(22)26-13-8-18-35-26/h4-13,18,28-29H,3,14-17,19-21H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: PWAGLVRFKFVQAM-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[2-(2-furyl)benzyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3546311
• LogD (pH = 7.4): 3.1242483
• Log P: 4.101891
• Molar Refractivity: 140.8734 cm^3
• Polarizability: 56.18914 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -5.04
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7