(1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 609637
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3n(ccc3)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccn1C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)20-9-5-6-16(20)17(22)21-11-14-7-8-15(21)12-19(10-14)25(23,24)18(3)4/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: HWAULOXZTUNGBV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(1-isopropylpyrrole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3986176
• LogD (pH = 7.4): 0.39861912
• Log P: 0.39861915
• Molar Refractivity: 97.942 cm^3
• Polarizability: 38.310215 Å^3
• Polar Surface Area: 65.86 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: -1.13
• LOG S: -2.23
• Polar Surface Area: 65.86 Å^2
• Rotatable Bonds: 2