(1R,2S,6R,7S)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 744136
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C16H25N3O2S/c1-10-16(11(2)18(3)17-10)22(20,21)19-8-14-12-4-5-13(7-6-12)15(14)9-19/h12-15H,4-9H2,1-3H3/t12-,13+,14-,15+
• InChIKey: RAHJBRQGSXEFTM-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(trimethylpyrazol-4-ylsulfonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4567541
• LogD (pH = 7.4): 1.4568855
• Log P: 1.4568871
• Molar Refractivity: 97.8329 cm^3
• Polarizability: 33.961163 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.14