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

• ChemBase ID: 727396
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C)C1CC1
• InChI: InChI=1S/C22H30N2O2/c1-16(2)18-6-4-17(5-7-18)14-23-12-3-10-22(21(23)26)11-13-24(15-22)20(25)19-8-9-19/h4-7,16,19H,3,8-15H2,1-2H3
• InChIKey: NQJHLCLDIGGDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.43
• LOG S: -4.13
• Polar Surface Area: 40.62 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1182508
• LogD (pH = 7.4): 3.1182513
• Log P: 3.1182513
• Molar Refractivity: 103.0748 cm^3
• Polarizability: 39.941498 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4