1-methanesulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 62766
• Molecular Formular: C12H22N2O5S
• Molecular Mass: 306.37848
• Monoisotopic Mass: 306.12494281
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(CC1)C1CCOCC1)C
• Canonical SMILES: OC(=O)C1CN(CCN(C1)S(=O)(=O)C)C1CCOCC1
• InChI: InChI=1S/C12H22N2O5S/c1-20(17,18)14-5-4-13(8-10(9-14)12(15)16)11-2-6-19-7-3-11/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: SUWFEMMTUQLHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-Methanesulfonyl-4-(tetrahydro-pyran-4-yl)-[1,4]diazepane-6-carboxylic acid

Database IDs

• MDL Number: MFCD18381745
• PubChem SID: 162028505
• PubChem CID: 66510031

CALCULATED PROPERTIES

• Acid pKa: 3.1405537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3408856
• LogD (pH = 7.4): -4.36835
• Log P: -4.3406463
• Molar Refractivity: 73.2268 cm^3
• Polarizability: 29.559633 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false