7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 452613
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@H]2N[C@@H](CC1)CC2)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: CN1CCOc2c1ccc(c2)S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H23N3O3S/c1-18-8-9-22-16-10-14(4-5-15(16)18)23(20,21)19-7-6-12-2-3-13(11-19)17-12/h4-5,10,12-13,17H,2-3,6-9,11H2,1H3/t12-,13+/m1/s1
• InChIKey: BUKFVXZAOLITAS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• Synonyms: 7-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylsulfonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3652985
• LogD (pH = 7.4): -1.6799833
• Log P: 0.8548393
• Molar Refractivity: 89.4343 cm^3
• Polarizability: 35.196407 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.44
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1