N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 748206
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)Cn1nccc1C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)Cn2nccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-27-20-19(24-18(26)14-25-15(2)8-11-23-25)16-6-4-5-7-17(16)21(20)9-12-22-13-10-21/h4-8,11,19-20,22H,3,9-10,12-14H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: JHQURBYOSQLHJD-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9273357
• LogD (pH = 7.4): -1.2269177
• Log P: 1.2921416
• Molar Refractivity: 116.0692 cm^3
• Polarizability: 40.71175 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5