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

• ChemBase ID: 691906
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C30H32N2O3/c33-27(19-21-6-2-1-3-7-21)31-28-24-8-4-5-9-25(24)30(29(28)34)13-15-32(16-14-30)20-22-10-11-26-23(18-22)12-17-35-26/h1-11,18,28-29,34H,12-17,19-20H2,(H,31,33)/t28-,29+/m1/s1
• InChIKey: PSYUFKICVAWCPF-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7878539
• LogD (pH = 7.4): 2.4927418
• Log P: 3.814289
• Molar Refractivity: 137.4194 cm^3
• Polarizability: 53.382835 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.01
• LOG S: -5.37
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5