1-[(2E)-but-2-en-1-yl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 683697
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: N1(C(=O)C2(COC)CCC2)CC(C(=O)O)CN(CC1)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCN(CC(C1)C(=O)O)C(=O)C1(CCC1)COC
• InChI: InChI=1S/C17H28N2O4/c1-3-4-8-18-9-10-19(12-14(11-18)15(20)21)16(22)17(13-23-2)6-5-7-17/h3-4,14H,5-13H2,1-2H3,(H,20,21)/b4-3+
• InChIKey: YEDUQIGUMBKYCF-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-but-2-en-1-yl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-but-2-en-1-yl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(2E)-but-2-en-1-yl]-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6845486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4955227
• LogD (pH = 7.4): -1.5836124
• Log P: -1.4946966
• Molar Refractivity: 89.0136 cm^3
• Polarizability: 34.308083 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.62
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6