(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 341432
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)N1CCOCC1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O4S/c1-13-17(14(2)25-18-13)12-19-9-15-3-4-16(11-19)21(10-15)26(22,23)20-5-7-24-8-6-20/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UFYNESHHAZNRNA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(morpholin-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2502642
• LogD (pH = 7.4): -0.72003806
• Log P: -0.47794437
• Molar Refractivity: 99.1702 cm^3
• Polarizability: 38.88232 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.25
• LOG S: -1.24
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2