1-methanesulfonyl-4-(3-methoxypropanoyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 470556
• Molecular Formular: C11H20N2O6S
• Molecular Mass: 308.3513
• Monoisotopic Mass: 308.10420737
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(C(=O)CCOC)CC1)C
• Canonical SMILES: COCCC(=O)N1CCN(CC(C1)C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C11H20N2O6S/c1-19-6-3-10(14)12-4-5-13(20(2,17)18)8-9(7-12)11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
• InChIKey: RTBJNOYEKIWTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(3-methoxypropanoyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonyl-4-(3-methoxypropanoyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-methoxypropanoyl)-4-(methylsulfonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8838034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.904992
• LogD (pH = 7.4): -5.505564
• Log P: -2.283679
• Molar Refractivity: 70.1753 cm^3
• Polarizability: 28.23826 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.14
• LOG S: -1.78
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4