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

• ChemBase ID: 572191
• Molecular Formular: C17H23ClN4S
• Molecular Mass: 350.90932
• Monoisotopic Mass: 350.13319544
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23ClN4S/c1-12-16(20-11-19-12)10-21-6-13-2-3-14(8-21)22(7-13)9-15-4-5-17(18)23-15/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: KXDFHPLASKDYQJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81539744
• LogD (pH = 7.4): 1.7212124
• Log P: 2.6721447
• Molar Refractivity: 95.3632 cm^3
• Polarizability: 37.24698 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: 1.97
• LOG S: -2.43
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4