N-[(2R,3R)-1'-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 336642
• Molecular Formular: C27H28N4O3S
• Molecular Mass: 488.60122
• Monoisotopic Mass: 488.18821178
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc3c(c1)nsn3)cccc2
• InChI: InChI=1S/C27H28N4O3S/c1-2-33-25-24(28-26(32)23-8-5-15-34-23)19-6-3-4-7-20(19)27(25)11-13-31(14-12-27)17-18-9-10-21-22(16-18)30-35-29-21/h3-10,15-16,24-25H,2,11-14,17H2,1H3,(H,28,32)/t24-,25+/m1/s1
• InChIKey: LKYIHTZNQTZDFG-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4272978
• LogD (pH = 7.4): 3.198356
• Log P: 4.1557164
• Molar Refractivity: 135.9683 cm^3
• Polarizability: 52.850666 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.07
• LOG S: -5.68
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4