(3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 375061
• Molecular Formular: C15H26N4O4S
• Molecular Mass: 358.45634
• Monoisotopic Mass: 358.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)NCc2occc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)13-9-19(10-14(13)17-24(21,22)18(3)4)15(20)16-8-12-6-5-7-23-12/h5-7,11,13-14,17H,8-10H2,1-4H3,(H,16,20)/t13-,14+/m0/s1
• InChIKey: VQZYTFZCGBQZFC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-isopropylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-N-(2-furylmethyl)-4-isopropylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.640485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24077769
• LogD (pH = 7.4): -0.2409945
• Log P: -0.24077338
• Molar Refractivity: 90.5315 cm^3
• Polarizability: 35.986794 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.24
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 4