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

• ChemBase ID: 414826
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)24-20-12)11-21-8-14-5-6-15(10-21)22(9-14)18(23)17-4-3-7-19-17/h3-4,7,14-15,19H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VCYNHXPGJTYHNV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3146597
• LogD (pH = 7.4): 0.44379264
• Log P: 1.1082792
• Molar Refractivity: 93.2334 cm^3
• Polarizability: 34.789703 Å^3
• Polar Surface Area: 65.37 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: -0.43
• LOG S: -2.54
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3