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

• ChemBase ID: 573719
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncc3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c24-20-15-7-8-16(23(20)11-14-5-6-14)13-22(12-15)19-9-10-21-18-4-2-1-3-17(18)19/h1-4,9-10,14-16H,5-8,11-13H2/t15-,16+/m0/s1
• InChIKey: ALGQAGMMWXUWRE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.461636
• LogD (pH = 7.4): 2.1350262
• Log P: 2.7771914
• Molar Refractivity: 93.8946 cm^3
• Polarizability: 37.373566 Å^3
• Polar Surface Area: 36.44 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: 2.62
• LOG S: -3.78
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3