1-[(1S,5R)-6-[4-(propan-2-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 434301
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)16-5-8-18(9-6-16)24(22,23)20-11-15-4-7-17(20)12-19(10-15)14(3)21/h5-6,8-9,13,15,17H,4,7,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: MLWMLPNVNWXEBV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[4-(propan-2-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(4-isopropylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(4-isopropylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9157377
• LogD (pH = 7.4): 1.915738
• Log P: 1.915738
• Molar Refractivity: 94.3428 cm^3
• Polarizability: 37.382465 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.32
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2