(1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 406975
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(c1)CN(C)C)CC1CCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-21(2)9-16-8-19(25-14-16)13-22-11-17-6-7-18(12-22)23(20(17)24)10-15-4-3-5-15/h8,14-15,17-18H,3-7,9-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: GGSCHVUXLGVICE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.269338
• LogD (pH = 7.4): 1.2103031
• Log P: 2.7517364
• Molar Refractivity: 104.121 cm^3
• Polarizability: 40.512928 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6