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

• ChemBase ID: 429847
• Molecular Formular: C14H24N2O5S
• Molecular Mass: 332.41576
• Monoisotopic Mass: 332.14059288
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(CC1)C1CCOCC1)C1CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)S(=O)(=O)C1CC1)C1CCOCC1
• InChI: InChI=1S/C14H24N2O5S/c17-14(18)11-9-15(12-3-7-21-8-4-12)5-6-16(10-11)22(19,20)13-1-2-13/h11-13H,1-10H2,(H,17,18)
• InChIKey: UVELSOZMVGJMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(cyclopropylsulfonyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1732466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5696623
• LogD (pH = 7.4): -3.6048317
• Log P: -3.5695775
• Molar Refractivity: 80.6856 cm^3
• Polarizability: 32.498985 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -5.11
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3