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

• ChemBase ID: 740771
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C21H25N3O2/c1-15(25)24-19-17-6-2-3-7-18(17)21(8-11-22-12-9-21)20(19)26-14-16-5-4-10-23-13-16/h2-7,10,13,19-20,22H,8-9,11-12,14H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: CUMGXTCXYHXEDV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.139166
• LogD (pH = 7.4): -1.3797784
• Log P: 1.1401381
• Molar Refractivity: 100.2243 cm^3
• Polarizability: 39.397675 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -2.23
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4