2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 358507
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)/C(=C/C)/C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)/C(=C/C)/C)cccc2
• InChI: InChI=1S/C27H32N2O4/c1-5-18(2)26(31)29-16-14-27(15-17-29)21-12-8-6-10-19(21)23(24(27)33-4)28-25(30)20-11-7-9-13-22(20)32-3/h5-13,23-24H,14-17H2,1-4H3,(H,28,30)/b18-5+/t23-,24+/m1/s1
• InChIKey: YEQCUPRPEGAAGX-YYKDVTTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 2-methoxy-N-{(2R*,3R*)-2-methoxy-1'-[(2E)-2-methyl-2-butenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1784315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.47826
• LogD (pH = 7.4): 3.4782612
• Log P: 3.4782615
• Molar Refractivity: 129.1465 cm^3
• Polarizability: 49.408413 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.94
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3