(1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 485510
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C18H27N3O/c1-19(2)16-7-5-6-13(10-16)18(22)21-11-14-8-9-15(12-21)17(14)20(3)4/h5-7,10,14-15,17H,8-9,11-12H2,1-4H3/t14-,15+,17+
• InChIKey: NXFDTYGMWHWHBV-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5696657
• LogD (pH = 7.4): -0.68400514
• Log P: 1.9010094
• Molar Refractivity: 91.8401 cm^3
• Polarizability: 34.62764 Å^3
• Polar Surface Area: 26.79 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: 1.4
• LOG S: -2.59
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3