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

• ChemBase ID: 848662
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)c2[nH]ccc2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2[nH]ccc2)CCC1=O
• InChI: InChI=1S/C18H27N3O2/c1-2-3-11-20-13-18(9-7-16(20)22)8-5-12-21(14-18)17(23)15-6-4-10-19-15/h4,6,10,19H,2-3,5,7-9,11-14H2,1H3
• InChIKey: YMIBBRQLOQVKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6354729
• LogD (pH = 7.4): 1.6354731
• Log P: 1.6354733
• Molar Refractivity: 90.4478 cm^3
• Polarizability: 34.569756 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: 0.52
• LOG S: -1.96
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4