3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid

• ChemBase ID: 226013
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: C(C(=O)O)(CN1CCN(CCC1)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCN(CC1)CC(C(=O)O)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O5/c1-20-5-2-6-21(8-7-20)11-13(18(23)24)9-17(22)19-14-3-4-15-16(10-14)26-12-25-15/h3-4,10,13H,2,5-9,11-12H2,1H3,(H,19,22)(H,23,24)
• InChIKey: PNGQFGPBVVIQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid

Database IDs

• PubChem SID: 164281923
• PubChem CID: 71692003

CALCULATED PROPERTIES

• Acid pKa: 2.950929
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.498239
• LogD (pH = 7.4): -2.2006588
• Log P: -2.2010872
• Molar Refractivity: 96.5727 cm^3
• Polarizability: 37.13554 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds