(1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 690901
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCC3CC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CSCC1CC1
• InChI: InChI=1S/C19H27N3O3S/c1-12-17(13(2)25-20-12)9-22-16-6-5-15(19(22)24)7-21(8-16)18(23)11-26-10-14-3-4-14/h14-16H,3-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PMWNUYQIUAEMGF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[(cyclopropylmethyl)thio]acetyl}-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88501483
• LogD (pH = 7.4): 0.885057
• Log P: 0.8850575
• Molar Refractivity: 102.0712 cm^3
• Polarizability: 38.956673 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.21
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6