2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 830531
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C12(CCN(CC(=O)NCc3ncccc3)CC1)OCCCC2O
• Canonical SMILES: O=C(CN1CCC2(CC1)OCCCC2O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c21-15-5-3-11-23-17(15)6-9-20(10-7-17)13-16(22)19-12-14-4-1-2-8-18-14/h1-2,4,8,15,21H,3,5-7,9-13H2,(H,19,22)
• InChIKey: JBNWOSFQRNCTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2496822
• LogD (pH = 7.4): -0.8318652
• Log P: -0.66642386
• Molar Refractivity: 86.5937 cm^3
• Polarizability: 34.128136 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -1.43
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4