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

• ChemBase ID: 844309
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C/C(=C/c1ccco1)/C)cccc2
• InChI: InChI=1S/C27H36N2O4/c1-4-24(30)28-25-22-9-5-6-10-23(22)27(26(25)33-17-16-31-3)11-13-29(14-12-27)19-20(2)18-21-8-7-15-32-21/h5-10,15,18,25-26H,4,11-14,16-17,19H2,1-3H3,(H,28,30)/b20-18+/t25-,26+/m1/s1
• InChIKey: BNWBQYHXLRWUPC-GAONQZGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34765843
• LogD (pH = 7.4): 2.0768642
• Log P: 3.3079424
• Molar Refractivity: 130.3378 cm^3
• Polarizability: 50.582573 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: 3.45
• LOG S: -4.76
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7