(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 417557
• Molecular Formular: C21H32N4S
• Molecular Mass: 372.57058
• Monoisotopic Mass: 372.23476804
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C21H32N4S/c1-15(2)8-19-6-7-20(26-19)12-25-10-17-4-5-18(25)11-24(9-17)13-21-16(3)22-14-23-21/h6-7,14-15,17-18H,4-5,8-13H2,1-3H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: WYHKAXSEMRXDON-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-isobutyl-2-thienyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49324182
• LogD (pH = 7.4): 1.8345379
• Log P: 3.7241213
• Molar Refractivity: 110.1284 cm^3
• Polarizability: 42.607628 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.64
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6