N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 329354
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)/C=C/c1ccccc1)cccc2
• InChI: InChI=1S/C29H36N2O4/c1-21(2)28(33)30-26-23-11-7-8-12-24(23)29(27(26)35-20-19-34-3)15-17-31(18-16-29)25(32)14-13-22-9-5-4-6-10-22/h4-14,21,26-27H,15-20H2,1-3H3,(H,30,33)/b14-13+/t26-,27+/m1/s1
• InChIKey: UQFLLPBSXNWCNV-WUEBPXKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenyl-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7992575
• LogD (pH = 7.4): 3.7992578
• Log P: 3.7992582
• Molar Refractivity: 137.9956 cm^3
• Polarizability: 53.397675 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -6.54
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6