8-(1-benzofuran-5-ylmethyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 623270
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(occ3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H26N2O2/c24-20-6-9-21(15-23(20)18-3-4-18)8-1-10-22(14-21)13-16-2-5-19-17(12-16)7-11-25-19/h2,5,7,11-12,18H,1,3-4,6,8-10,13-15H2
• InChIKey: CXIDLIZKRIFZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzofuran-5-ylmethyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1-benzofuran-5-ylmethyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1-benzofuran-5-ylmethyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.40184325
• LogD (pH = 7.4): 1.3202876
• Log P: 2.5797813
• Molar Refractivity: 97.6611 cm^3
• Polarizability: 39.203648 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.14
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3