N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 415534
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCc1c(C)noc1C)cccc2
• InChI: InChI=1S/C26H35N3O4/c1-5-22(30)27-24-20-9-7-8-10-21(20)26(25(24)32-6-2)13-15-29(16-14-26)23(31)12-11-19-17(3)28-33-18(19)4/h7-10,24-25H,5-6,11-16H2,1-4H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: LBEQYOIIRJVGPM-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-1'-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2749548
• LogD (pH = 7.4): 2.2750077
• Log P: 2.275009
• Molar Refractivity: 127.2161 cm^3
• Polarizability: 48.710693 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -5.28
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4