N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 433706
• Molecular Formular: C26H26ClN3O3S
• Molecular Mass: 496.02094
• Monoisotopic Mass: 495.13834039
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ccncc3)CC2)c(ccs1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C26H26ClN3O3S/c1-17(31)29-22-19-4-2-3-5-20(19)26(24(22)33-16-18-6-11-28-12-7-18)9-13-30(14-10-26)25(32)23-21(27)8-15-34-23/h2-8,11-12,15,22,24H,9-10,13-14,16H2,1H3,(H,29,31)/t22-,24+/m1/s1
• InChIKey: ZXSSPMAXGGAXMV-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(3-chlorothiophene-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-1'-[(3-chloro-2-thienyl)carbonyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 3.1211808
• Molar Refractivity: 132.1554 cm^3
• Polarizability: 50.89448 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.5784855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0167532
• LogD (pH = 7.4): 3.1196473

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -6.01
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1