8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 340465
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H29N3O4/c1-17-14-24-20(18(2)21(17)27)15-25-10-8-23(9-11-25)16-26(22(28)30-23)12-13-29-19-6-4-3-5-7-19/h3-7,14H,8-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: DQRJINNRWPMPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29627344
• LogD (pH = 7.4): 1.8934644
• Log P: 2.198047
• Molar Refractivity: 115.2389 cm^3
• Polarizability: 44.286694 Å^3
• Polar Surface Area: 71.11 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: 3.02
• LOG S: -3.77
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6