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

• ChemBase ID: 399331
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)CC(C)(C)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C27H35N3O3/c1-19(31)29-24-21-7-5-6-8-22(21)27(25(24)33-18-20-9-13-28-14-10-20)11-15-30(16-12-27)23(32)17-26(2,3)4/h5-10,13-14,24-25H,11-12,15-18H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: RPCRFGXSUYZPQQ-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.377823
• LogD (pH = 7.4): 2.4807193
• Log P: 2.4822512
• Molar Refractivity: 128.0418 cm^3
• Polarizability: 50.127525 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -5.16
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6