(1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 686223
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)OC)O)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N2O4/c1-25-17-7-5-13(8-16(17)22)18(23)20-10-14-4-6-15(11-20)21(19(14)24)9-12-2-3-12/h5,7-8,12,14-15,22H,2-4,6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: WXAFBWKTBGZPPN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3481743
• LogD (pH = 7.4): 1.342437
• Log P: 1.3482487
• Molar Refractivity: 92.8606 cm^3
• Polarizability: 35.600513 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.57
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4