N-[(2R,3R)-2-(benzyloxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 467713
• Molecular Formular: C29H30N2O3S
• Molecular Mass: 486.6251
• Monoisotopic Mass: 486.19771383
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C29H30N2O3S/c1-21(32)30-27-24-11-5-6-12-25(24)29(28(27)34-20-22-8-3-2-4-9-22)15-17-31(18-16-29)26(33)14-13-23-10-7-19-35-23/h2-14,19,27-28H,15-18,20H2,1H3,(H,30,32)/b14-13+/t27-,28+/m1/s1
• InChIKey: RZHORIKFBWCFIY-RJTVOGIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(benzyloxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-(benzyloxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-{(2R*,3R*)-2-(benzyloxy)-1'-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3985405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2400656
• LogD (pH = 7.4): 4.2400656
• Log P: 4.240066
• Molar Refractivity: 139.2532 cm^3
• Polarizability: 53.580875 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -6.83
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6