(1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 688664
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1[nH]cnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H25N5O2S/c25-18(17-6-5-16(26-17)11-27-19-20-12-21-22-19)24-9-14-3-4-15(10-24)23(8-14)7-13-1-2-13/h5-6,12-15H,1-4,7-11H2,(H,20,21,22)/t14-,15-/m1/s1
• InChIKey: DJPRGBBSFSZGEM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8808712
• LogD (pH = 7.4): -0.19042207
• Log P: 0.6378887
• Molar Refractivity: 107.2307 cm^3
• Polarizability: 40.106194 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -3.08
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 6