2-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 555387
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCN1C(=O)COc2c1cccc2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)CCN1C(=O)COc3c1cccc3)CCNCC2
• InChI: InChI=1S/C20H25N3O5/c24-17(5-10-22-14-3-1-2-4-16(14)28-12-18(22)25)23-13-20(6-8-21-9-7-20)11-15(23)19(26)27/h1-4,15,21H,5-13H2,(H,26,27)
• InChIKey: SCLJJDRYKFXZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.283389
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.800808
• LogD (pH = 7.4): -2.7995784
• Log P: -2.7990563
• Molar Refractivity: 99.8114 cm^3
• Polarizability: 39.114582 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -2.49
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4