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

• ChemBase ID: 340242
• Molecular Formular: C31H30N2O4
• Molecular Mass: 494.5809
• Monoisotopic Mass: 494.22055745
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cc(C#C)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C#C)cccc2
• InChI: InChI=1S/C31H30N2O4/c1-3-22-10-9-11-23(20-22)30(35)33-18-16-31(17-19-33)26-15-8-7-14-25(26)28(29(31)36-2)32-27(34)21-37-24-12-5-4-6-13-24/h1,4-15,20,28-29H,16-19,21H2,2H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: ZAXHOKXKUWFCLA-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7651927
• LogD (pH = 7.4): 3.76519
• Log P: 3.765193
• Molar Refractivity: 139.1394 cm^3
• Polarizability: 54.452793 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -6.5
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6