(1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 847565
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCCC(=O)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)21(27)23-13-16-11-12-18(15-23)24(14-16)20(26)10-6-9-19(25)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DNEKZAKTNOZTHJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-(5-oxo-5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.127495
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1986401
• LogD (pH = 7.4): 1.198641
• Log P: 1.198641
• Molar Refractivity: 104.1835 cm^3
• Polarizability: 40.10761 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.8
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5