8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 474504
• Molecular Formular: C20H26N2O6
• Molecular Mass: 390.43024
• Monoisotopic Mass: 390.17908656
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(cc3c(c1)OCCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H26N2O6/c1-26-15-11-17-16(27-7-2-8-28-17)9-13(15)12-22-5-3-20(4-6-22)14(19(24)25)10-18(23)21-20/h9,11,14H,2-8,10,12H2,1H3,(H,21,23)(H,24,25)
• InChIKey: TWCOIZQFPQEAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4098847
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8307567
• LogD (pH = 7.4): -2.9801834
• Log P: -2.8341513
• Molar Refractivity: 100.5831 cm^3
• Polarizability: 39.277355 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.17
• LOG S: -3.5
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4