9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 666799
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H23N3O3/c1-12-3-4-14-13(2)16(25-15(14)11-12)17(23)22-9-5-19(6-10-22)18(24)20-7-8-21-19/h3-4,11,21H,5-10H2,1-2H3,(H,20,24)
• InChIKey: KIBPUJDZUUPCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7195958
• LogD (pH = 7.4): 0.7617232
• Log P: 0.9723027
• Molar Refractivity: 94.7615 cm^3
• Polarizability: 37.08313 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.12
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 1