2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 585468
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: c1(C(N2CCN(C3CCCC3)CCC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)C1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-8-7-14(20)13-16(17)18(19(23)24)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24)
• InChIKey: ZYURAJWUDHATLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentyl-1,4-diazepan-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid
• Synonyms: (4-cyclopentyl-1,4-diazepan-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3674179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.012373838
• LogD (pH = 7.4): 0.11750091
• Log P: 0.11652702
• Molar Refractivity: 94.4389 cm^3
• Polarizability: 36.723495 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: 3.23
• LOG S: -6.58
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5