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

• ChemBase ID: 838234
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H21N3O/c17-16(20)12-5-6-18-15(7-12)19-8-13-10-1-2-11(4-3-10)14(13)9-19/h5-7,10-11,13-14H,1-4,8-9H2,(H2,17,20)/t10-,11+,13-,14+
• InChIKey: RRLHVPSBKONYAZ-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-4-carboxamide
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyridine-4-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9135655
• LogD (pH = 7.4): 1.9792717
• Log P: 1.9801819
• Molar Refractivity: 78.9006 cm^3
• Polarizability: 29.632072 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.37
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2