4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 831577
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O3S/c1-4-5-13-10-19(11-15(13)18(2)3)16(20)12-6-8-14(9-7-12)23(17,21)22/h6-9,13,15H,4-5,10-11H2,1-3H3,(H2,17,21,22)/t13-,15-/m1/s1
• InChIKey: FDGUMULPAOTEKF-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.996439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0126498
• LogD (pH = 7.4): -0.4442746
• Log P: 0.8445682
• Molar Refractivity: 91.2918 cm^3
• Polarizability: 35.822113 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.16
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5