(1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 441977
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H24N4S/c1-3-19-12-23(11-18-13-25-14-22-18)8-16(1)10-24(19)9-15-2-4-20-17(7-15)5-6-21-20/h2,4-7,13-14,16,19,21H,1,3,8-12H2/t16-,19+/m0/s1
• InChIKey: AUFQEMIYSSPTQT-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1839703
• LogD (pH = 7.4): 2.1434433
• Log P: 2.895348
• Molar Refractivity: 102.8575 cm^3
• Polarizability: 41.089317 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.22
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4