(1S,5R)-3-[(5-chlorothiophen-2-yl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 553989
• Molecular Formular: C14H19ClN2O3S2
• Molecular Mass: 362.89526
• Monoisotopic Mass: 362.05256216
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1sc(cc1)Cl
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2O3S2/c1-2-7-17-11-4-3-10(14(17)18)8-16(9-11)22(19,20)13-6-5-12(15)21-13/h5-6,10-11H,2-4,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: RFTLOHHOVJODPC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(5-chlorothiophen-2-yl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-chlorothiophen-2-ylsulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-chloro-2-thienyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3801072
• LogD (pH = 7.4): 2.3801074
• Log P: 2.3801074
• Molar Refractivity: 85.057 cm^3
• Polarizability: 34.52653 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.41
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3