2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 487474
• Molecular Formular: C18H31N3O4S
• Molecular Mass: 385.52144
• Monoisotopic Mass: 385.20352749
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(OCCO)ccc1)C(C)C)N(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H31N3O4S/c1-14(2)17-12-21(13-18(17)19-26(23,24)20(3)4)11-15-6-5-7-16(10-15)25-9-8-22/h5-7,10,14,17-19,22H,8-9,11-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: UFFYTOMJKNZIAM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: N'-{(3S*,4R*)-1-[3-(2-hydroxyethoxy)benzyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.708142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6656362
• LogD (pH = 7.4): 0.088119976
• Log P: 0.7341818
• Molar Refractivity: 103.0515 cm^3
• Polarizability: 41.367004 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -1.71
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7