8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 488713
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C19H25N3O2/c23-17-11-19(13-21-17)6-9-22(10-7-19)18(24)16-4-2-1-3-15(16)14-5-8-20-12-14/h1-4,14,20H,5-13H2,(H,21,23)
• InChIKey: UJXXKZRTLBCWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-(3-pyrrolidinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: -1.2
• LOG S: -1.87

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.17359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0086849
• LogD (pH = 7.4): -2.644093
• Log P: 0.22598684
• Molar Refractivity: 93.3372 cm^3
• Polarizability: 35.730183 Å^3
• Polar Surface Area: 61.44 Å^2