(1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 502408
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(22-14-15-4-1-6-17(22)12-15)16-5-2-7-18(13-16)26(24,25)21-10-3-8-20-9-11-21/h2,5,7,13,15,17,20H,1,3-4,6,8-12,14H2/t15-,17+/m1/s1
• InChIKey: OOLRLTMAWLCRNH-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-[3-(1,4-diazepan-1-ylsulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3656262
• LogD (pH = 7.4): 0.36839762
• Log P: 1.0947944
• Molar Refractivity: 101.6551 cm^3
• Polarizability: 39.88825 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2