1-[2-(cyclopent-1-en-1-yl)acetyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 842386
• Molecular Formular: C14H22N2O5S
• Molecular Mass: 330.39988
• Monoisotopic Mass: 330.12494281
• SMILES: S(=O)(=O)(N1CC(CN(C(=O)CC2=CCCC2)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CN(CCN(C1)S(=O)(=O)C)C(=O)CC1=CCCC1
• InChI: InChI=1S/C14H22N2O5S/c1-22(20,21)16-7-6-15(9-12(10-16)14(18)19)13(17)8-11-4-2-3-5-11/h4,12H,2-3,5-10H2,1H3,(H,18,19)
• InChIKey: QUSSRTIANFHKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopent-1-en-1-yl)acetyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopent-1-en-1-yl)acetyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(cyclopent-1-en-1-ylacetyl)-4-(methylsulfonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0358243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3697472
• LogD (pH = 7.4): -4.0327854
• Log P: -0.89461476
• Molar Refractivity: 81.0488 cm^3
• Polarizability: 31.984095 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.26
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3