(1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 655417
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H23N3O/c1-2-3-15-12(7-17-18-15)16(20)19-8-13-10-4-5-11(6-10)14(13)9-19/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,17,18)/t10-,11+,13-,14+
• InChIKey: BCXSJPSIYCOQDP-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0786452
• LogD (pH = 7.4): 2.0787566
• Log P: 2.0787952
• Molar Refractivity: 79.0146 cm^3
• Polarizability: 29.810114 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.32
• LOG S: -3.17
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3