2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid

• ChemBase ID: 695835
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: c1(C(N2CCN(C3CCCC3)CCC2)C(=O)O)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(N1CCCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-25-17-10-5-9-16(19(17)26-2)18(20(23)24)22-12-6-11-21(13-14-22)15-7-3-4-8-15/h5,9-10,15,18H,3-4,6-8,11-14H2,1-2H3,(H,23,24)
• InChIKey: AFRCBUZCXQCNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentyl-1,4-diazepan-1-yl)(2,3-dimethoxyphenyl)acetic acid
• Synonyms: (4-cyclopentyl-1,4-diazepan-1-yl)(2,3-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3271313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37421218
• LogD (pH = 7.4): -0.18424562
• Log P: -0.18774533
• Molar Refractivity: 100.6857 cm^3
• Polarizability: 39.569054 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -6.41
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6