4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 488357
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)N(C)C)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)18-10-7-17(8-11-18)21(26)24-13-15-6-9-19(24)14-23(12-15)20(25)16-4-3-5-16/h7-8,10-11,15-16,19H,3-6,9,12-14H2,1-2H3/t15-,19+/m0/s1
• InChIKey: YNNFDECJEQZLNF-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• Synonyms: (4-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-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): 2.2438023
• LogD (pH = 7.4): 2.247697
• Log P: 2.247747
• Molar Refractivity: 103.5013 cm^3
• Polarizability: 39.103294 Å^3
• Polar Surface Area: 43.86 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: 1.89
• LOG S: -3.41
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3