(1R,2R,6S,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 820681
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)N1CCCC1
• InChI: InChI=1S/C18H24N4O/c23-18(21-5-1-2-6-21)16-8-19-9-17(20-16)22-10-14-12-3-4-13(7-12)15(14)11-22/h8-9,12-15H,1-7,10-11H2/t12-,13+,14-,15+
• InChIKey: DPSVGJLNRUGESW-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.55694
• LogD (pH = 7.4): 1.5569407
• Log P: 1.5569408
• Molar Refractivity: 89.1051 cm^3
• Polarizability: 33.54982 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.19
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2