2-(pent-4-enoyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 477337
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)CCC=C)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N2O2/c1-4-5-7-21(26)25-15-13-23(17-25)12-6-14-24(22(23)27)16-19-8-10-20(11-9-19)18(2)3/h4,8-11,18H,1,5-7,12-17H2,2-3H3
• InChIKey: HUWORFFVVUVYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pent-4-enoyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-isopropylbenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6241398
• LogD (pH = 7.4): 3.6241403
• Log P: 3.6241403
• Molar Refractivity: 109.5486 cm^3
• Polarizability: 42.27539 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.54
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5