{[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 714167
• Molecular Formular: C18H30FN3O3S
• Molecular Mass: 387.5125032
• Monoisotopic Mass: 387.19919106
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCOc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H30FN3O3S/c1-14(2)17-12-22(13-18(17)20-26(23,24)21(3)4)10-5-11-25-16-8-6-15(19)7-9-16/h6-9,14,17-18,20H,5,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: OVHYGBAOSMRCOD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-1-[3-(4-fluorophenoxy)propyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.718441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0237322
• LogD (pH = 7.4): 0.74601364
• Log P: 1.7041932
• Molar Refractivity: 101.3174 cm^3
• Polarizability: 40.425095 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7