1-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 348402
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1)c1n(ccc1)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)C(=O)c2cccn2C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-3-4-12-22-14-20(10-8-17(22)24)9-6-13-23(15-20)19(26)18(25)16-7-5-11-21(16)2/h5,7,11H,3-4,6,8-10,12-15H2,1-2H3
• InChIKey: QPAKXHHZEKXISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-butyl-8-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7188078
• LogD (pH = 7.4): 1.718808
• Log P: 1.7188082
• Molar Refractivity: 100.286 cm^3
• Polarizability: 38.44925 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -2.6
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 5