1-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase ID: 760588
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(C(=O)N1CCCC1)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)C(=O)N2CCCC2)CCC1=O)C
• InChI: InChI=1S/C20H33N3O3/c1-16(2)7-13-22-14-20(9-6-17(22)24)8-5-12-23(15-20)19(26)18(25)21-10-3-4-11-21/h16H,3-15H2,1-2H3
• InChIKey: JBORHMSVXLTIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: 2-(3-methylbutyl)-8-[oxo(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0742335
• LogD (pH = 7.4): 1.0742339
• Log P: 1.0742339
• Molar Refractivity: 100.6411 cm^3
• Polarizability: 39.025826 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -2.59
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4