(1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 841722
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1c(cc(cc1)C)OC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C18H26N2O4S/c1-4-9-20-15-7-6-14(18(20)21)11-19(12-15)25(22,23)17-8-5-13(2)10-16(17)24-3/h5,8,10,14-15H,4,6-7,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BSOQWXWLFBYHTD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-methoxy-4-methylphenyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0193787
• LogD (pH = 7.4): 2.019379
• Log P: 2.019379
• Molar Refractivity: 96.331 cm^3
• Polarizability: 38.08614 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.23
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4