(1S,6R)-3-methyl-9-(morpholine-4-sulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 761730
• Molecular Formular: C12H21N3O4S
• Molecular Mass: 303.37784
• Monoisotopic Mass: 303.12527717
• SMILES: S(=O)(=O)(N1[C@@H]2CN(C(=O)C[C@H]1CC2)C)N1CCOCC1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H21N3O4S/c1-13-9-11-3-2-10(8-12(13)16)15(11)20(17,18)14-4-6-19-7-5-14/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
• InChIKey: ITNWOFHTCFNMJN-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-(morpholine-4-sulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-(morpholine-4-sulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-(morpholin-4-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.6058879
• LogD (pH = 7.4): -1.6058879
• Log P: -1.6058879
• Molar Refractivity: 72.8149 cm^3
• Polarizability: 29.506561 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: -2.5
• LOG S: -0.59
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 0
• H Acceptors: 4