3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 451106
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H29N3O/c1-24(2)21-10-6-9-20(13-21)23(27)26-16-19-11-12-22(26)17-25(15-19)14-18-7-4-3-5-8-18/h3-10,13,19,22H,11-12,14-17H2,1-2H3/t19-,22+/m0/s1
• InChIKey: BRRPMMVJFYZFFB-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6503949
• LogD (pH = 7.4): 2.4089203
• Log P: 3.520961
• Molar Refractivity: 111.8425 cm^3
• Polarizability: 42.396126 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -4.28
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4