9-(2-oxo-2H-chromene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 548718
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H19N3O4/c22-15(13-11-12-3-1-2-4-14(12)25-16(13)23)21-9-5-18(6-10-21)17(24)19-7-8-20-18/h1-4,11,20H,5-10H2,(H,19,24)
• InChIKey: CRLLOAKSNTZCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-oxo-2H-chromene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2-oxochromene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(2-oxo-2H-chromen-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0857873
• LogD (pH = 7.4): -0.6044952
• Log P: -0.39389062
• Molar Refractivity: 90.2692 cm^3
• Polarizability: 34.796494 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.69
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 1