(1R,2R,6S,7S)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 667044
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H26N4O2/c25-19(23-8-2-1-3-9-23)17-18(22-7-6-21-17)20(26)24-11-15-13-4-5-14(10-13)16(15)12-24/h6-7,13-16H,1-5,8-12H2/t13-,14+,15-,16+
• InChIKey: FMFGGXAWMHAYRB-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9828508
• LogD (pH = 7.4): 0.9828508
• Log P: 0.9828508
• Molar Refractivity: 97.4638 cm^3
• Polarizability: 37.115025 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -3.37
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2