N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase ID: 414492
• Molecular Formular: C29H32N2O4
• Molecular Mass: 472.57538
• Monoisotopic Mass: 472.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C/C=C/c1ccco1)cccc2
• InChI: InChI=1S/C29H32N2O4/c1-33-25-14-6-4-12-23(25)28(32)30-26-22-11-3-5-13-24(22)29(27(26)34-2)15-18-31(19-16-29)17-7-9-21-10-8-20-35-21/h3-14,20,26-27H,15-19H2,1-2H3,(H,30,32)/b9-7+/t26-,27+/m1/s1
• InChIKey: JMTIGGLTGSOELX-BVBPIHDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• Synonyms: N-{(2R*,3R*)-1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3838991
• LogD (pH = 7.4): 3.155287
• Log P: 4.107524
• Molar Refractivity: 137.5191 cm^3
• Polarizability: 52.579548 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -5.68
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5