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

• ChemBase ID: 493316
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1nc3c(s1)cccc3)cccc2
• InChI: InChI=1S/C28H29N3O3S/c1-2-33-26-25(30-27(32)22-11-7-17-34-22)19-8-3-4-9-20(19)28(26)13-15-31(16-14-28)18-24-29-21-10-5-6-12-23(21)35-24/h3-12,17,25-26H,2,13-16,18H2,1H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: NUBDUONRKCZHEX-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6249719
• LogD (pH = 7.4): 3.398602
• Log P: 4.22548
• Molar Refractivity: 135.8836 cm^3
• Polarizability: 53.684387 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -6.11
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4