N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase ID: 467773
• Molecular Formular: C27H32N2O5S
• Molecular Mass: 496.61838
• Monoisotopic Mass: 496.20319313
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cc1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C27H32N2O5S/c1-4-13-34-26-25(28-23(31)16-33-3)20-7-5-6-8-21(20)27(26)9-11-29(12-10-27)24(32)15-19-14-22(18(2)30)35-17-19/h4-8,14,17,25-26H,1,9-13,15-16H2,2-3H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: RSEWWGMGUYYEHO-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• Synonyms: N-[(2R*,3R*)-1'-[(5-acetyl-3-thienyl)acetyl]-2-(allyloxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.566316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1052766
• LogD (pH = 7.4): 2.105274
• Log P: 2.1052766
• Molar Refractivity: 134.9652 cm^3
• Polarizability: 52.06956 Å^3
• Polar Surface Area: 84.94 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: 3.3
• LOG S: -4.58
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8