(1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 507788
• Molecular Formular: C18H29N3S
• Molecular Mass: 319.50796
• Monoisotopic Mass: 319.20821894
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC/C=C(/CC)\C)Cc1ncsc1
• Canonical SMILES: CC/C(=C/CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)/C
• InChI: InChI=1S/C18H29N3S/c1-3-15(2)5-4-8-21-10-16-6-7-18(21)12-20(9-16)11-17-13-22-14-19-17/h5,13-14,16,18H,3-4,6-12H2,1-2H3/b15-5+/t16-,18+/m0/s1
• InChIKey: OZGBDNZMZZXOLL-JDDKIRPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3E)-4-methyl-3-hexen-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10428106
• LogD (pH = 7.4): 1.8988268
• Log P: 3.166589
• Molar Refractivity: 95.6326 cm^3
• Polarizability: 37.08396 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.66
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6