3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-N-(2-fluoroethyl)benzamide

• ChemBase ID: 427601
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-20(2)9-14-15-10-21(11-16(14)15)25(23,24)13-5-3-4-12(8-13)17(22)19-7-6-18/h3-5,8,14-16H,6-7,9-11H2,1-2H3,(H,19,22)/t14-,15-,16+
• InChIKey: DGQJVOYVLOFLSF-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-N-(2-fluoroethyl)benzamide
• IUPAC Traditional name: 3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl]-N-(2-fluoroethyl)benzamide
• Synonyms: 3-({(1R*,5S*,6r*)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}sulfonyl)-N-(2-fluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.223697
• LogD (pH = 7.4): -1.9542087
• Log P: 0.16642414
• Molar Refractivity: 94.7927 cm^3
• Polarizability: 36.685493 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.51
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6