N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 452953
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H23N3O3/c24-16(13-23-12-4-3-7-17(23)25)22-18-14-5-1-2-6-15(14)20(19(18)26)8-10-21-11-9-20/h1-7,12,18-19,21,26H,8-11,13H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: PSSXYXWEKVAHSS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-oxo-1(2H)-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2654617
• LogD (pH = 7.4): -2.331049
• Log P: -0.067922086
• Molar Refractivity: 99.4003 cm^3
• Polarizability: 38.000828 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.38
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3