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

• ChemBase ID: 689682
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CC[C@@H]3N[C@H](C1)CC3)c(c(n2)C)C
• InChI: InChI=1S/C20H25N3O/c1-12-4-7-18-17(10-12)19(13(2)14(3)21-18)20(24)23-9-8-15-5-6-16(11-23)22-15/h4,7,10,15-16,22H,5-6,8-9,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: PNIBZMLTDGCXLD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6118521
• LogD (pH = 7.4): -0.2942139
• Log P: 2.636469
• Molar Refractivity: 96.0272 cm^3
• Polarizability: 38.056038 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