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

• ChemBase ID: 458344
• Molecular Formular: C31H32N4O2
• Molecular Mass: 492.61138
• Monoisotopic Mass: 492.25252628
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c3nccnc3ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1cccc3c1nccn3)cccc2
• InChI: InChI=1S/C31H32N4O2/c1-37-30-29(34-27(36)20-22-8-3-2-4-9-22)24-11-5-6-12-25(24)31(30)14-18-35(19-15-31)21-23-10-7-13-26-28(23)33-17-16-32-26/h2-13,16-17,29-30H,14-15,18-21H2,1H3,(H,34,36)/t29-,30+/m1/s1
• InChIKey: ACRSXOYFCWVGQX-IHLOFXLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1685734
• LogD (pH = 7.4): 2.9393578
• Log P: 3.9010308
• Molar Refractivity: 143.7902 cm^3
• Polarizability: 57.508617 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -5.59
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5