N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylbenzamide

• ChemBase ID: 580507
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: [C@H]1(NC(=O)c2c(C)cccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-3-27-21-20(25-22(26)17-9-5-4-8-16(17)2)18-10-6-7-11-19(18)23(21)12-14-24-15-13-23/h4-11,20-21,24H,3,12-15H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: CAHDEHFYICSMBT-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13858296
• LogD (pH = 7.4): 0.83862996
• Log P: 3.357741
• Molar Refractivity: 108.2289 cm^3
• Polarizability: 41.85761 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.86
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4