N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 849251
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H26N2O3S/c23-20(21-10-9-18-14-15-3-4-17(18)13-15)16-5-7-19(8-6-16)26(24,25)22-11-1-2-12-22/h3-8,15,17-18H,1-2,9-14H2,(H,21,23)/t15-,17+,18-/m1/s1
• InChIKey: HWLSMFLOSHTLQI-BPQIPLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2914627
• LogD (pH = 7.4): 2.2914627
• Log P: 2.2914627
• Molar Refractivity: 103.759 cm^3
• Polarizability: 39.9529 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.84
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5