(1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 831230
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4OS/c25-20(19-7-15-3-1-2-4-18(15)22-19)24-9-14-5-6-17(24)11-23(8-14)10-16-12-26-13-21-16/h1-4,7,12-14,17,22H,5-6,8-11H2/t14-,17+/m0/s1
• InChIKey: GATDTFJADFAKTB-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-2-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1099212
• LogD (pH = 7.4): 2.1176782
• Log P: 2.1719449
• Molar Refractivity: 103.0641 cm^3
• Polarizability: 40.535946 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -2.22
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3