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

• ChemBase ID: 754809
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1cnccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H21N3O3S/c1-2-8-18-13-6-5-12(15(18)19)10-17(11-13)22(20,21)14-4-3-7-16-9-14/h3-4,7,9,12-13H,2,5-6,8,10-11H2,1H3/t12-,13+/m0/s1
• InChIKey: VFLYOWWYMREHCD-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-(3-pyridinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4459412
• LogD (pH = 7.4): 0.4459562
• Log P: 0.44595638
• Molar Refractivity: 82.6697 cm^3
• Polarizability: 32.918865 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.66
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3