2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyridine-3-carboxylic acid

• ChemBase ID: 671214
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(c2c(C(=O)O)cccn2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: OC(=O)c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H20N2O2/c19-16(20)12-2-1-7-17-15(12)18-8-13-10-3-4-11(6-5-10)14(13)9-18/h1-2,7,10-11,13-14H,3-6,8-9H2,(H,19,20)/t10-,11+,13-,14+
• InChIKey: NSKZREODOMTWAL-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyridine-3-carboxylic acid
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.442863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1198263
• LogD (pH = 7.4): 0.2853198
• Log P: 1.1595913
• Molar Refractivity: 77.0784 cm^3
• Polarizability: 29.132502 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.48
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2