3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 682264
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C12(CCN(CCC(=O)Nc3cnccc3)CC1)OCCCC2O
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H25N3O3/c21-15-4-2-12-23-17(15)6-10-20(11-7-17)9-5-16(22)19-14-3-1-8-18-13-14/h1,3,8,13,15,21H,2,4-7,9-12H2,(H,19,22)
• InChIKey: UCAZUFHFNKBXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2824185
• LogD (pH = 7.4): -1.5697032
• Log P: -0.21778768
• Molar Refractivity: 88.7611 cm^3
• Polarizability: 34.12011 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: 2.34
• LOG S: -3.53
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4