2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 693518
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1nccs1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)Cc1nccs1)cccc2
• InChI: InChI=1S/C26H29N3O3S/c1-31-21-10-6-4-8-19(21)25(30)28-23-18-7-3-5-9-20(18)26(24(23)32-2)11-14-29(15-12-26)17-22-27-13-16-33-22/h3-10,13,16,23-24H,11-12,14-15,17H2,1-2H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: OGTFCXRHJMNWSV-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1784315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0626109
• LogD (pH = 7.4): 2.7439964
• Log P: 3.1693208
• Molar Refractivity: 129.345 cm^3
• Polarizability: 49.97313 Å^3
• Polar Surface Area: 63.69 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: 3.0
• LOG S: -4.64
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4