4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-(pyridin-3-yl)benzamide

• ChemBase ID: 640703
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H](C1)NC2)c1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2)Nc1cccnc1
• InChI: InChI=1S/C17H18N4O3S/c22-17(20-13-2-1-7-18-9-13)12-3-5-16(6-4-12)25(23,24)21-11-14-8-15(21)10-19-14/h1-7,9,14-15,19H,8,10-11H2,(H,20,22)/t14-,15-/m0/s1
• InChIKey: BVMNXWGGDJUKOA-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-(pyridin-3-yl)benzamide
• Synonyms: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylsulfonyl]-N-3-pyridinylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7086742
• LogD (pH = 7.4): -1.235707
• Log P: 0.37288168
• Molar Refractivity: 94.3781 cm^3
• Polarizability: 36.6171 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.54
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3