2-(3-methylbutyl)-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 571292
• Molecular Formular: C19H33N3O2
• Molecular Mass: 335.48422
• Monoisotopic Mass: 335.25727731
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)N1CCCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)N2CCCC2)CCC1=O)C
• InChI: InChI=1S/C19H33N3O2/c1-16(2)7-13-21-14-19(9-6-17(21)23)8-5-12-22(15-19)18(24)20-10-3-4-11-20/h16H,3-15H2,1-2H3
• InChIKey: PSWNRAITXNEZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-(pyrrolidin-1-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5880355
• LogD (pH = 7.4): 1.5880368
• Log P: 1.5880368
• Molar Refractivity: 95.7007 cm^3
• Polarizability: 37.094585 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -4.12
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3