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

• ChemBase ID: 416167
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H28N4O3S/c1-17(31)28-23-20-5-3-4-6-21(20)26(24(23)33-15-19-7-11-27-12-8-19)9-13-30(14-10-26)25(32)22-16-34-18(2)29-22/h3-8,11-12,16,23-24H,9-10,13-15H2,1-2H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: KMMDAEIECNWLBW-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7783375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6675321
• LogD (pH = 7.4): 1.7704301
• Log P: 1.7719626
• Molar Refractivity: 129.7378 cm^3
• Polarizability: 49.868076 Å^3
• Polar Surface Area: 84.42 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: 1.2
• LOG S: -5.34
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5