2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2-methoxyphenyl)acetic acid

• ChemBase ID: 859399
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(c1c(OC)cccc1)(N1CCN(C2CCCC2)CCC1)C(=O)O
• Canonical SMILES: COc1ccccc1C(N1CCCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-24-17-10-5-4-9-16(17)18(19(22)23)21-12-6-11-20(13-14-21)15-7-2-3-8-15/h4-5,9-10,15,18H,2-3,6-8,11-14H2,1H3,(H,22,23)
• InChIKey: GBWGXOQSXACKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentyl-1,4-diazepan-1-yl)(2-methoxyphenyl)acetic acid
• Synonyms: (4-cyclopentyl-1,4-diazepan-1-yl)(2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4895095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3305316
• LogD (pH = 7.4): -0.028675236
• Log P: -0.029107641
• Molar Refractivity: 94.2225 cm^3
• Polarizability: 37.04467 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -6.34
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5