(2R,3R,6R)-3-phenyl-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 786747
• Molecular Formular: C19H23N3S
• Molecular Mass: 325.47102
• Monoisotopic Mass: 325.16126875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1ncsc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cscn1
• InChI: InChI=1S/C19H23N3S/c1-2-4-14(5-3-1)17-11-22(10-16-12-23-13-20-16)18-15-6-8-21(9-7-15)19(17)18/h1-5,12-13,15,17-19H,6-11H2/t17-,18+,19+/m0/s1
• InChIKey: JIFYDTBKLYFJJJ-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(1,3-thiazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7813697
• LogD (pH = 7.4): 0.84715384
• Log P: 2.5918856
• Molar Refractivity: 94.3352 cm^3
• Polarizability: 36.901768 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -2.19
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3