8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 560460
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)O)CC2)CCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c25-19-8-6-18(7-9-19)20(26)23-14-11-22(12-15-23)16-24(21(27)28-22)13-10-17-4-2-1-3-5-17/h1-9,25H,10-16H2
• InChIKey: WHWPNDTXBBJUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6055717
• LogD (pH = 7.4): 2.5701776
• Log P: 2.6060426
• Molar Refractivity: 105.5448 cm^3
• Polarizability: 40.384674 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.53
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4