2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carboxylic acid

• ChemBase ID: 690890
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-21(26)16-6-9-22-18(12-16)24-13-17(14-4-2-1-3-5-14)20-19(24)15-7-10-23(20)11-8-15/h1-6,9,12,15,17,19-20H,7-8,10-11,13H2,(H,25,26)/t17-,19-,20-/m1/s1
• InChIKey: JKAAYFFVFAKBQU-MISYRCLQSA-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]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7402845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20116588
• LogD (pH = 7.4): 0.31380185
• Log P: 0.29862303
• Molar Refractivity: 100.9477 cm^3
• Polarizability: 38.323822 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.52
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3