2-methyl-N-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}furan-3-carboxamide

• ChemBase ID: 546501
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(NC(=O)c2c(occ2)C)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccccc1NC(=O)c1ccoc1C
• InChI: InChI=1S/C20H21N3O4/c1-12-15(8-9-27-12)19(25)22-17-5-3-2-4-16(17)20(26)23-13-6-7-14(23)11-21-18(24)10-13/h2-5,8-9,13-14H,6-7,10-11H2,1H3,(H,21,24)(H,22,25)/t13-,14+/m1/s1
• InChIKey: DOSFMPODESCWIR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}furan-3-carboxamide
• Synonyms: 2-methyl-N-(2-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}phenyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8384659
• LogD (pH = 7.4): 1.83846
• Log P: 1.838466
• Molar Refractivity: 100.5417 cm^3
• Polarizability: 37.102757 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.59
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3