(1R,6S)-9-methyl-N-(2-methyl-1-benzofuran-7-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 579865
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H23N3O2/c1-12-10-13-4-3-5-16(17(13)23-12)19-18(22)21-9-8-14-6-7-15(11-21)20(14)2/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: IENKWZFQSISYDJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-N-(2-methyl-1-benzofuran-7-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,6S)-9-methyl-N-(2-methyl-1-benzofuran-7-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1R*,6S*)-9-methyl-N-(2-methyl-1-benzofuran-7-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99397504
• LogD (pH = 7.4): 0.66824687
• Log P: 2.1158583
• Molar Refractivity: 91.1788 cm^3
• Polarizability: 35.4477 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.64
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 1