2-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzoic acid

• ChemBase ID: 375845
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-23(27)19-9-5-4-8-18(19)14-25-15-20(16-6-2-1-3-7-16)22-21(25)17-10-12-24(22)13-11-17/h1-9,17,20-22H,10-15H2,(H,26,27)/t20-,21-,22-/m1/s1
• InChIKey: YGAPDQDZKDADDZ-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzoic acid
• Synonyms: 2-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0848758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37980735
• LogD (pH = 7.4): 0.7700507
• Log P: 0.77550936
• Molar Refractivity: 106.9052 cm^3
• Polarizability: 41.456127 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.7
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4