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

• ChemBase ID: 828373
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H23N3O/c24-20(22-12-18-15-6-7-16(8-15)19(18)13-22)17-9-21-23(11-17)10-14-4-2-1-3-5-14/h1-5,9,11,15-16,18-19H,6-8,10,12-13H2/t15-,16+,18-,19+
• InChIKey: XHEXQBFKBYXPNR-AMBYYYRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(1-benzyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(1-benzylpyrazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.6504695
• Log P: 2.6504695
• Molar Refractivity: 105.0238 cm^3
• Polarizability: 35.71509 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.650458

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.47
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0