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

• ChemBase ID: 626748
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc2oc(nc2cc1)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-25-18-20-15-7-4-12(10-16(15)24-18)19-17(23)22-9-8-13-5-6-14(11-22)21(13)2/h4,7,10,13-14H,3,5-6,8-9,11H2,1-2H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: KCABTBSEYOZDNU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.784878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4595685
• LogD (pH = 7.4): 1.1905752
• Log P: 2.6692905
• Molar Refractivity: 100.8831 cm^3
• Polarizability: 39.563126 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3