N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase ID: 641010
• Molecular Formular: C28H30N2O3S
• Molecular Mass: 474.6144
• Monoisotopic Mass: 474.19771383
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1ccc3c(c1)CCO3)cccc2
• InChI: InChI=1S/C28H30N2O3S/c1-32-26-25(29-27(31)21-9-15-34-18-21)22-4-2-3-5-23(22)28(26)10-12-30(13-11-28)17-19-6-7-24-20(16-19)8-14-33-24/h2-7,9,15-16,18,25-26H,8,10-14,17H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: UWKQWXCGAZMDMH-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4811593
• LogD (pH = 7.4): 3.2479308
• Log P: 4.2576923
• Molar Refractivity: 135.225 cm^3
• Polarizability: 51.88687 Å^3
• Polar Surface Area: 50.8 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: 4.42
• LOG S: -5.74
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4