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

• ChemBase ID: 845298
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(oc3C)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-12(2)17-8-16(13(3)25-17)18(22)21-10-14-6-7-15(21)11-20(9-14)26(23,24)19(4)5/h8,12,14-15H,6-7,9-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: GIROSVZVHIYDNF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-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): 0.8285368
• LogD (pH = 7.4): 0.82853824
• Log P: 0.82853824
• Molar Refractivity: 101.05 cm^3
• Polarizability: 39.25982 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.82
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 2