(1R,2R,6S,7S)-4-(6-phenylpyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 398566
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)c1nnc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(nn1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H21N3/c1-2-4-13(5-3-1)18-8-9-19(21-20-18)22-11-16-14-6-7-15(10-14)17(16)12-22/h1-5,8-9,14-17H,6-7,10-12H2/t14-,15+,16-,17+
• InChIKey: SSDWPNBWYVDTJK-WNKDZCFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(6-phenylpyridazin-3-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(6-phenylpyridazin-3-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(6-phenyl-3-pyridazinyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7325978
• LogD (pH = 7.4): 3.7382066
• Log P: 3.7382786
• Molar Refractivity: 89.8487 cm^3
• Polarizability: 35.074913 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.48
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2