8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 853321
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=O)OC2(CCN(C(=O)CCc3cnccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C16H21N3O3/c20-14(5-4-13-3-1-8-17-11-13)19-9-2-6-16(7-10-19)12-18-15(21)22-16/h1,3,8,11H,2,4-7,9-10,12H2,(H,18,21)
• InChIKey: IAWOWZIPSIWDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(3-pyridinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.922102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30530998
• LogD (pH = 7.4): 0.3958985
• Log P: 0.39722183
• Molar Refractivity: 80.4397 cm^3
• Polarizability: 31.369757 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -0.85
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3