1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 602942
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H17N3O5/c20-12(9-19-13(21)8-17-15(19)24)18-16(14(22)23)7-3-5-10-4-1-2-6-11(10)16/h1-2,4,6H,3,5,7-9H2,(H,17,24)(H,18,20)(H,22,23)
• InChIKey: JSOZSMUHYFNTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-{[(2,5-dioxo-1-imidazolidinyl)acetyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5544446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8517064
• LogD (pH = 7.4): -3.2708447
• Log P: 0.08756884
• Molar Refractivity: 81.6651 cm^3
• Polarizability: 31.486603 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -2.14
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4