{[(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 717098
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C/C=C/c1ccc(cc1)OC)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3S/c1-15(2)18-13-22(14-19(18)20-26(23,24)21(3)4)12-6-7-16-8-10-17(25-5)11-9-16/h6-11,15,18-20H,12-14H2,1-5H3/b7-6+/t18-,19+/m0/s1
• InChIKey: PSMICFOBYOJGOX-HMTUNPETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.0778 cm^3
• Polarizability: 42.408043 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.70658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21001038
• LogD (pH = 7.4): 1.5116026
• Log P: 2.0341995

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.14