(1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

• ChemBase ID: 497735
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Nc3c(c(Cl)ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-12-15(19)5-4-6-16(12)20-17(24)23-10-13-7-8-14(23)11-22(9-13)18(25)21(2)3/h4-6,13-14H,7-11H2,1-3H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: CCVXSNADLMCATI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• IUPAC Traditional name: (1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• Synonyms: (1S*,5R*)-N~6~-(3-chloro-2-methylphenyl)-N~3~,N~3~-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.200135
• LogD (pH = 7.4): 2.200135
• Log P: 2.2001355
• Molar Refractivity: 99.8499 cm^3
• Polarizability: 37.47483 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.39
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 1