4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 340941
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H30N2O3/c23-15-19-14-22(11-16-5-7-17(8-6-16)20(24)25)13-18(19)12-21-9-3-1-2-4-10-21/h5-8,18-19,23H,1-4,9-15H2,(H,24,25)/t18-,19-/m1/s1
• InChIKey: IYWGUORQSFBDES-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6458287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.993996
• LogD (pH = 7.4): -1.2851713
• Log P: -0.84193194
• Molar Refractivity: 100.4707 cm^3
• Polarizability: 38.80166 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.61
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6