N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 348184
• Molecular Formular: C31H34N2O3
• Molecular Mass: 482.61326
• Monoisotopic Mass: 482.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1c(ccc(c1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cc(C)ccc1C)cccc2
• InChI: InChI=1S/C31H34N2O3/c1-21-13-14-22(2)25(19-21)30(35)33-17-15-31(16-18-33)26-12-8-7-11-24(26)28(29(31)36-3)32-27(34)20-23-9-5-4-6-10-23/h4-14,19,28-29H,15-18,20H2,1-3H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: MIXMMJJOJDLGKJ-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-[(2R*,3R*)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9586363
• LogD (pH = 7.4): 4.958636
• Log P: 4.9586368
• Molar Refractivity: 142.8093 cm^3
• Polarizability: 54.736885 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -7.54
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4