3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 417475
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1occc1)N(C)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-19(2)26(23,24)21-12-14-5-6-15(13-21)20(11-14)8-7-17(22)18-10-16-4-3-9-25-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,18,22)/t14-,15-/m1/s1
• InChIKey: KMXPMPSEHPNYHX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-{(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1641698
• LogD (pH = 7.4): -1.4089826
• Log P: -0.76294464
• Molar Refractivity: 98.8063 cm^3
• Polarizability: 39.30745 Å^3
• Polar Surface Area: 86.1 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: -0.75
• LOG S: -2.67
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5