(1S,4S)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 795008
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C/C=C/c1occc1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)nc(s3)C)CN2C/C=C/c1ccco1
• InChI: InChI=1S/C20H19N3O2S/c1-13-21-17-10-14(6-7-19(17)26-13)23-15-11-18(20(23)24)22(12-15)8-2-4-16-5-3-9-25-16/h2-7,9-10,15,18H,8,11-12H2,1H3/b4-2+/t15-,18-/m0/s1
• InChIKey: MSJPDTNQFHZFLO-GYOZFHMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-[(2E)-3-(2-furyl)-2-propen-1-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.388779
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2304378
• LogD (pH = 7.4): 2.6054306
• Log P: 2.61308
• Molar Refractivity: 100.6423 cm^3
• Polarizability: 39.666798 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -3.3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4