N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 635704
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OCC)c(nc(o1)CC)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2oc(nc2C)CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-4-17-24-14(3)19(28-17)21(26)25-18-15-8-6-7-9-16(15)22(20(18)27-5-2)10-12-23-13-11-22/h6-9,18,20,23H,4-5,10-13H2,1-3H3,(H,25,26)/t18-,20+/m1/s1
• InChIKey: VLIWCRONJZDTNK-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5579588
• LogD (pH = 7.4): -0.8576682
• Log P: 1.6611831
• Molar Refractivity: 107.4337 cm^3
• Polarizability: 41.448456 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -3.39
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5