4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,6,8-trimethylquinoline

• ChemBase ID: 495883
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1cc(C(=O)N2[C@H]3CCNC[C@@H]2CC3)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H25N3O/c1-12-8-13(2)19-17(9-12)18(10-14(3)22-19)20(24)23-15-4-5-16(23)11-21-7-6-15/h8-10,15-16,21H,4-7,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: BORJNDVOFVNSCK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,6,8-trimethylquinoline
• IUPAC Traditional name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,6,8-trimethylquinoline
• Synonyms: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-2,6,8-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29551324
• LogD (pH = 7.4): 1.3068305
• Log P: 2.636469
• Molar Refractivity: 96.0272 cm^3
• Polarizability: 38.056767 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.42
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1