(1S,5R)-3-cyclobutanecarbonyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 654575
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3cc(cc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-14-8-15(2)10-18(9-14)22-21(26)24-12-16-6-7-19(24)13-23(11-16)20(25)17-4-3-5-17/h8-10,16-17,19H,3-7,11-13H2,1-2H3,(H,22,26)/t16-,19+/m0/s1
• InChIKey: FEAARJCPONAJGS-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2200692
• LogD (pH = 7.4): 3.2200701
• Log P: 3.2200706
• Molar Refractivity: 103.6164 cm^3
• Polarizability: 39.15219 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -4.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2