4-benzyl-1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 682183
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(=O)N(Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(=O)N(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19-8-9-21(20(24)18-13-16-6-7-17(18)12-16)10-11-22(19)14-15-4-2-1-3-5-15/h1-7,16-18H,8-14H2/t16-,17+,18+/m1/s1
• InChIKey: GHEOFKWSHYGYTP-SQNIBIBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7427405
• LogD (pH = 7.4): 1.7427417
• Log P: 1.7427417
• Molar Refractivity: 94.3153 cm^3
• Polarizability: 36.095646 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.06
• LOG S: -2.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3