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

• ChemBase ID: 430789
• Molecular Formular: C27H27N3O3S
• Molecular Mass: 473.58658
• Monoisotopic Mass: 473.17731274
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1nc3c(s1)cccc3)cccc2
• InChI: InChI=1S/C27H27N3O3S/c1-32-25-24(29-26(31)21-10-6-16-33-21)18-7-2-3-8-19(18)27(25)12-14-30(15-13-27)17-23-28-20-9-4-5-11-22(20)34-23/h2-11,16,24-25H,12-15,17H2,1H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: XGSKDVKGWXDJJW-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.111014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2681636
• LogD (pH = 7.4): 3.0417924
• Log P: 3.868672
• Molar Refractivity: 131.135 cm^3
• Polarizability: 51.84224 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -5.67
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4