(1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 716103
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(24)21-9-12-4-6-14(11-21)22(10-12)17(23)15-8-13(19)5-7-16(15)25-3/h5,7-8,12,14H,4,6,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: DOKABZJJXLSNPD-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4755177
• LogD (pH = 7.4): 1.4755183
• Log P: 1.4755183
• Molar Refractivity: 96.8106 cm^3
• Polarizability: 36.905025 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2