(1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 793612
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19(11-8-15-4-2-1-3-5-15)21-13-17-9-10-18(14-21)22(20(17)24)12-16-6-7-16/h1-5,8,11,16-18H,6-7,9-10,12-14H2/b11-8+/t17-,18+/m0/s1
• InChIKey: GRHYOABEDDSCJE-JQJPNHIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2E)-3-phenyl-2-propenoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3147414
• LogD (pH = 7.4): 2.3147428
• Log P: 2.3147428
• Molar Refractivity: 94.1622 cm^3
• Polarizability: 36.17068 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.57
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4