2-butyl-8-[4-(propan-2-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 719866
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)C(C)C)CCC1=O
• InChI: InChI=1S/C23H34N2O2/c1-4-5-14-24-16-23(13-11-21(24)26)12-6-15-25(17-23)22(27)20-9-7-19(8-10-20)18(2)3/h7-10,18H,4-6,11-17H2,1-3H3
• InChIKey: BNMKHEYIRCCYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[4-(propan-2-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(4-isopropylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(4-isopropylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8805966
• LogD (pH = 7.4): 3.880597
• Log P: 3.880597
• Molar Refractivity: 110.0023 cm^3
• Polarizability: 42.297554 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.7
• LOG S: -5.06
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5