7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 723527
• Molecular Formular: C17H17ClN2O5
• Molecular Mass: 364.78028
• Monoisotopic Mass: 364.08259933
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H17ClN2O5/c18-11-7-13-12(24-3-4-25-13)5-10(11)6-15(22)20-2-1-17(9-20)8-14(21)19-16(17)23/h5,7H,1-4,6,8-9H2,(H,19,21,23)
• InChIKey: HAXGEBTVLDMQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23836412
• LogD (pH = 7.4): 0.23689768
• Log P: 0.23838288
• Molar Refractivity: 87.8821 cm^3
• Polarizability: 34.27111 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.71
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 2