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

• ChemBase ID: 787443
• 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)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C20H31N3OS/c1-15(2)7-8-23-18-6-5-17(20(23)24)11-22(12-18)13-19-9-16(14-25-19)10-21(3)4/h7,9,14,17-18H,5-6,8,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: TTYKWMYTDLRXAJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4058447
• LogD (pH = 7.4): 1.095545
• Log P: 2.8878365
• Molar Refractivity: 106.6962 cm^3
• Polarizability: 41.00177 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: 2.95
• LOG S: -4.36
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6