9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 692335
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cocc1)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H27N3O2/c25-20-1-6-21(17-24(20)11-4-18-2-9-22-10-3-18)7-12-23(13-8-21)15-19-5-14-26-16-19/h2-3,5,9-10,14,16H,1,4,6-8,11-13,15,17H2
• InChIKey: YHAIEWVLHHVPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(furan-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-furylmethyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2565596
• LogD (pH = 7.4): 0.6092848
• Log P: 1.7348933
• Molar Refractivity: 101.4869 cm^3
• Polarizability: 39.257923 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -2.02
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5