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

• ChemBase ID: 402743
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)c([nH]cc1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2cc[nH]c2C)CCC1=O)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)7-12-22-13-20(9-5-18(22)24)8-4-11-23(14-20)19(25)17-6-10-21-16(17)3/h6,10,15,21H,4-5,7-9,11-14H2,1-3H3
• InChIKey: XQZBZZLYKQEILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.202052
• LogD (pH = 7.4): 2.2020526
• Log P: 2.2020526
• Molar Refractivity: 100.2686 cm^3
• Polarizability: 38.171356 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.7
• LOG S: -3.17
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4