3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase ID: 450859
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1([C@H]2CN(CC(=O)NCc3cc(C(=O)O)ccc3C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C23H33N3O3/c1-16-5-7-19(23(28)29)9-20(16)10-24-22(27)15-25-11-18-6-8-21(14-25)26(13-18)12-17-3-2-4-17/h5,7,9,17-18,21H,2-4,6,8,10-15H2,1H3,(H,24,27)(H,28,29)/t18-,21+/m0/s1
• InChIKey: XCJQZWGOPZGFBF-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid
• Synonyms: 3-[({[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetyl}amino)methyl]-4-methylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9455771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16783382
• LogD (pH = 7.4): -0.10981081
• Log P: -0.110099904
• Molar Refractivity: 114.1161 cm^3
• Polarizability: 44.11204 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -4.91
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7