dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 692868
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(c(cc2C)C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-12(2)17-10-22(11-18(17)20-26(24,25)21(6)7)19(23)16-9-14(4)13(3)8-15(16)5/h8-9,12,17-18,20H,10-11H2,1-7H3/t17-,18+/m0/s1
• InChIKey: QEOGUGNWTJDELG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(2,4,5-trimethylbenzoyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4788105
• LogD (pH = 7.4): 2.4785979
• Log P: 2.4788148
• Molar Refractivity: 105.7487 cm^3
• Polarizability: 41.145184 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.6
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3