4-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 413537
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-9-14(18(27)21-20-15)10-17(26)22-7-5-19(6-8-22)4-3-16(25)23(12-19)11-13-1-2-13/h9,13H,1-8,10-12H2,(H,20,24)(H,21,27)
• InChIKey: AQLRUISUHKMWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.273865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.38856
• LogD (pH = 7.4): -1.3890672
• Log P: -1.388553
• Molar Refractivity: 97.9946 cm^3
• Polarizability: 37.494335 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.53
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4