2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase ID: 728925
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)8-9-23-13-17-4-6-18(23)14-22(12-17)11-16-5-7-20(26-3)19(10-16)21(24)25/h5,7-8,10,17-18H,4,6,9,11-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: ZTHWYMPTDJSJPZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6027784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06389672
• LogD (pH = 7.4): 0.4318667
• Log P: 0.4351755
• Molar Refractivity: 105.3098 cm^3
• Polarizability: 40.461384 Å^3
• Polar Surface Area: 53.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.54
• Polar Surface Area: 53.01 Å^2