(1R,2R,6S,7S)-4-(1H-pyrrole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 456587
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H18N2O/c17-14(13-2-1-5-15-13)16-7-11-9-3-4-10(6-9)12(11)8-16/h1-2,5,9-12,15H,3-4,6-8H2/t9-,10+,11-,12+
• InChIKey: MIYVVJOGEWPBMF-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(1H-pyrrole-2-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(1H-pyrrole-2-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(1H-pyrrol-2-ylcarbonyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4980216
• LogD (pH = 7.4): 1.4980215
• Log P: 1.4980216
• Molar Refractivity: 66.1441 cm^3
• Polarizability: 25.259892 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 0.44
• LOG S: -1.26
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1