1-{[3-(2-aminoethyl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 843915
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C1(C(=O)O)CN(Cc2cc(ccc2)CCN)CCNC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c16-5-4-12-2-1-3-13(8-12)10-18-7-6-17-9-14(11-18)15(19)20/h1-3,8,14,17H,4-7,9-11,16H2,(H,19,20)
• InChIKey: WYKVLXCDUBOUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-aminoethyl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[3-(2-aminoethyl)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[3-(2-aminoethyl)benzyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9907835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.8645515
• LogD (pH = 7.4): -4.410743
• Log P: -2.2519982
• Molar Refractivity: 79.4254 cm^3
• Polarizability: 31.180775 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.57
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5