1-{3-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 795288
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-24-17-12-6-7-13(17)11-20(10-12)16(22)8-9-21-15-5-3-2-4-14(15)19-18(21)23/h2-5,12-13,17H,6-11H2,1H3,(H,19,23)/t12-,13+,17+
• InChIKey: PEMUUDFFNNGSIR-LAQFHYBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0019214
• LogD (pH = 7.4): 1.0019203
• Log P: 1.0019217
• Molar Refractivity: 91.0164 cm^3
• Polarizability: 34.48337 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.69
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 4