9-(cyclohex-3-ene-1-carbonyl)-2-(furan-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 333658
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1CC=CCC1)CC2)Cc1cocc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cocc1)C1CCC=CC1
• InChI: InChI=1S/C21H28N2O3/c24-19-6-8-21(16-23(19)14-17-7-13-26-15-17)9-11-22(12-10-21)20(25)18-4-2-1-3-5-18/h1-2,7,13,15,18H,3-6,8-12,14,16H2
• InChIKey: XOMQQQJHBQJGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclohex-3-ene-1-carbonyl)-2-(furan-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(cyclohex-3-ene-1-carbonyl)-2-(furan-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-cyclohexen-1-ylcarbonyl)-2-(3-furylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.917905
• LogD (pH = 7.4): 1.9179063
• Log P: 1.9179064
• Molar Refractivity: 100.8662 cm^3
• Polarizability: 38.492443 Å^3
• Polar Surface Area: 53.76 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: 2.48
• LOG S: -3.92
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3