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

• ChemBase ID: 321639
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C)cccc2
• InChI: InChI=1S/C30H32N2O3/c1-21-9-8-12-23(19-21)29(34)32-17-15-30(16-18-32)25-14-7-6-13-24(25)27(28(30)35-2)31-26(33)20-22-10-4-3-5-11-22/h3-14,19,27-28H,15-18,20H2,1-2H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: WOBRDJCXUMHCBT-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.445215
• LogD (pH = 7.4): 4.4452147
• Log P: 4.445215
• Molar Refractivity: 137.7681 cm^3
• Polarizability: 52.970753 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: 3.71
• LOG S: -7.16
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4