(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 817054
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO)N(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-19(2)26(23,24)21-13-16-3-6-17(14-21)20(12-16)11-15-4-7-18(8-5-15)25-10-9-22/h4-5,7-8,16-17,22H,3,6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SVSZOYWHNNPUCB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[4-(2-hydroxyethoxy)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7423773
• LogD (pH = 7.4): -0.1275726
• Log P: 0.19730592
• Molar Refractivity: 101.668 cm^3
• Polarizability: 40.645123 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.02
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5