8-[2-(pyrrolidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 702954
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C18H23N3O3/c22-16(15-4-2-1-3-14(15)13-5-8-19-11-13)21-9-6-18(7-10-21)12-20-17(23)24-18/h1-4,13,19H,5-12H2,(H,20,23)
• InChIKey: ZJWCFJZFAOTDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(pyrrolidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-(pyrrolidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[2-(3-pyrrolidinyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8234205
• LogD (pH = 7.4): -2.4587095
• Log P: 0.41124752
• Molar Refractivity: 90.0426 cm^3
• Polarizability: 34.600224 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.07
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2