2-benzyl-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 690629
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C/C=C/C)CCC2)Cc1ccccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-2-3-10-19(24)22-14-7-12-21(16-22)13-11-20(25)23(17-21)15-18-8-5-4-6-9-18/h2-6,8-9H,7,10-17H2,1H3/b3-2+
• InChIKey: PMIYHJWHLQAHJB-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-8-[(3E)-3-pentenoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4097385
• LogD (pH = 7.4): 2.4097393
• Log P: 2.4097393
• Molar Refractivity: 100.8255 cm^3
• Polarizability: 38.668518 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.29
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4